tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

C21H30N2O5 — CID 132521202

IUPACtert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC(=O)N[C@@H]1[C@H]2[C@H](CCN2C(=O)OC(C)(C)C)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C21H30N2O5/c1-14(24)22-18-17(13-26-12-15-8-6-5-7-9-15)27-16-10-11-23(19(16)18)20(25)28-21(2,3)4/h5-9,16-19H,10-13H2,1-4H3,(H,22,24)/t16-,17+,18-,19+/m0/s1
InChIKeyHGKHUKLGEBWXLF-ZSYWTGECSA-N
MW390.48 g/mol
LogP2.48
Rot. Bonds5

About tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 132521202) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID132521202
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Nametert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC(=O)N[C@@H]1[C@H]2[C@H](CCN2C(=O)OC(C)(C)C)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C21H30N2O5/c1-14(24)22-18-17(13-26-12-15-8-6-5-7-9-15)27-16-10-11-23(19(16)18)20(25)28-21(2,3)4/h5-9,16-19H,10-13H2,1-4H3,(H,22,24)/t16-,17+,18-,19+/m0/s1
InChIKeyHGKHUKLGEBWXLF-ZSYWTGECSA-N
XLogP2.48
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

Benzyl 1-(tert-butoxycarbonyl)prolylalaninate
CID 333844
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
benzyl N-[(2R,3R,6S,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate
CID 46878654
benzyl N-[(2R,3R,6R,7aS)-3-cyano-2-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate
CID 46878655
tert-butyl N-[(2S)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 76317473
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]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76324824
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 N-[(2S,3R)-1-[[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 137634995
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
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
methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate
CID 11911594

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of 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) is tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is CC(=O)N[C@@H]1[C@H]2[C@H](CCN2C(=O)OC(C)(C)C)O[C@@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is HGKHUKLGEBWXLF-ZSYWTGECSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14(24)22-18-17(13-26-12-15-8-6-5-7-9-15)27-16-10-11-23(19(16)18)20(25)28-21(2,3)4/h5-9,16-19H,10-13H2,1-4H3,(H,22,24)/t16-,17+,18-,19+/m0/s1.
What are the key properties of tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,3aS,6aS)-3-acetamido-2-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 132521202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).