tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C52H76N4O10 — CID 175980947

IUPACtert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(N(CC3CCOCC3)C(=O)OCc3ccccc3)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(N(CC3CCOCC3)C(=O)OCc3ccccc3)C[C@H]2C1
InChIInChI=1S/2C26H38N2O5/c2*1-26(2,3)33-24(29)27-16-21-13-23(14-22(21)17-27)28(15-19-9-11-31-12-10-19)25(30)32-18-20-7-5-4-6-8-20/h2*4-8,19,21-23H,9-18H2,1-3H3/t2*21-,22+,23?
InChIKeyWWRGEUVEMGTVSW-LZOCULQKSA-N
MW917.20 g/mol
LogP9.39
Rot. Bonds10

About tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 175980947) has the molecular formula C52H76N4O10 and a molecular weight of 917.20 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID175980947
Molecular FormulaC52H76N4O10
Molecular Weight917.20 g/mol
Exact Mass916.56
IUPAC Nametert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(N(CC3CCOCC3)C(=O)OCc3ccccc3)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(N(CC3CCOCC3)C(=O)OCc3ccccc3)C[C@H]2C1
InChIInChI=1S/2C26H38N2O5/c2*1-26(2,3)33-24(29)27-16-21-13-23(14-22(21)17-27)28(15-19-9-11-31-12-10-19)25(30)32-18-20-7-5-4-6-8-20/h2*4-8,19,21-23H,9-18H2,1-3H3/t2*21-,22+,23?
InChIKeyWWRGEUVEMGTVSW-LZOCULQKSA-N
XLogP9.39
TPSA136.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.20
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-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-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate
CID 170731393
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 167356492
benzyl N-methyl-N-(oxan-4-ylmethyl)carbamate
CID 110752436
tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 22894079
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid
CID 165496442
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate
CID 176896793
tert-butyl (2R,3aR,6aR)-2-(phenylmethoxycarbonylaminomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate
CID 97111035
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 175980947) is tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC(N(CC3CCOCC3)C(=O)OCc3ccccc3)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(N(CC3CCOCC3)C(=O)OCc3ccccc3)C[C@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is WWRGEUVEMGTVSW-LZOCULQKSA-N. The full InChI is InChI=1S/2C26H38N2O5/c2*1-26(2,3)33-24(29)27-16-21-13-23(14-22(21)17-27)28(15-19-9-11-31-12-10-19)25(30)32-18-20-7-5-4-6-8-20/h2*4-8,19,21-23H,9-18H2,1-3H3/t2*21-,22+,23?.
What are the key properties of tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 917.20 g/mol, XLogP of 9.39, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 175980947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).