tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C33H45FN2O7 — CID 134865130

IUPACtert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CNC[C@H]1O[C@H](COCc2ccccc2)[C@H](F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H45FN2O7/c1-32(2,3)43-31(37)36-18-26-29(42-33(4,5)41-26)24(36)16-35-17-25-30(39-20-23-14-10-7-11-15-23)28(34)27(40-25)21-38-19-22-12-8-6-9-13-22/h6-15,24-30,35H,16-21H2,1-5H3/t24-,25-,26+,27-,28+,29-,30-/m1/s1
InChIKeyIXEKWQDMLRQSPV-HZKQAGJVSA-N
MW600.73 g/mol
LogP4.62
Rot. Bonds11

About tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 134865130) has the molecular formula C33H45FN2O7 and a molecular weight of 600.73 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID134865130
Molecular FormulaC33H45FN2O7
Molecular Weight600.73 g/mol
Exact Mass600.32
IUPAC Nametert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CNC[C@H]1O[C@H](COCc2ccccc2)[C@H](F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H45FN2O7/c1-32(2,3)43-31(37)36-18-26-29(42-33(4,5)41-26)24(36)16-35-17-25-30(39-20-23-14-10-7-11-15-23)28(34)27(40-25)21-38-19-22-12-8-6-9-13-22/h6-15,24-30,35H,16-21H2,1-5H3/t24-,25-,26+,27-,28+,29-,30-/m1/s1
InChIKeyIXEKWQDMLRQSPV-HZKQAGJVSA-N
XLogP4.62
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.73
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(5S)-6-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 76313929
tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 76332053
benzyl (2R)-2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76335659
tert-butyl (2S)-2-[[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 137653614
benzyl N-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 348068
benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 67892120
benzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 71264562
benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 77379431
tert-butyl (2S,3R,4R,5R)-2-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11124419
tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 132521202
tert-butyl (4R)-4-[hydroxy-[(2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-en-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969789
tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969813

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 134865130) is tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CNC[C@H]1O[C@H](COCc2ccccc2)[C@H](F)[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is IXEKWQDMLRQSPV-HZKQAGJVSA-N. The full InChI is InChI=1S/C33H45FN2O7/c1-32(2,3)43-31(37)36-18-26-29(42-33(4,5)41-26)24(36)16-35-17-25-30(39-20-23-14-10-7-11-15-23)28(34)27(40-25)21-38-19-22-12-8-6-9-13-22/h6-15,24-30,35H,16-21H2,1-5H3/t24-,25-,26+,27-,28+,29-,30-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 600.73 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 134865130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).