tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C26H38N2O5 — CID 59428213

IUPACtert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C26H38N2O5/c1-25(2,3)21(27-24(31)32-16-17-11-8-7-9-12-17)22(29)28-15-18-13-10-14-19(18)20(28)23(30)33-26(4,5)6/h7-9,11-12,18-21H,10,13-16H2,1-6H3,(H,27,31)/t18-,19-,20-,21+/m0/s1
InChIKeyUSQVBMNAOAEUDE-XSDIEEQYSA-N
MW458.60 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 59428213) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID59428213
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Nametert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C26H38N2O5/c1-25(2,3)21(27-24(31)32-16-17-11-8-7-9-12-17)22(29)28-15-18-13-10-14-19(18)20(28)23(30)33-26(4,5)6/h7-9,11-12,18-21H,10,13-16H2,1-6H3,(H,27,31)/t18-,19-,20-,21+/m0/s1
InChIKeyUSQVBMNAOAEUDE-XSDIEEQYSA-N
XLogP4.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 168917474
benzyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59677764
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;ethyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 159539063
benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 59403556
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 59677749
benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
CID 58815013
tert-butyl (3R,3aR,6aS)-2-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 97053755
ethyl (3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 142118856
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
benzyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 168917370
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 54759248

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 59428213) is tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is USQVBMNAOAEUDE-XSDIEEQYSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-25(2,3)21(27-24(31)32-16-17-11-8-7-9-12-17)22(29)28-15-18-13-10-14-19(18)20(28)23(30)33-26(4,5)6/h7-9,11-12,18-21H,10,13-16H2,1-6H3,(H,27,31)/t18-,19-,20-,21+/m0/s1.
What are the key properties of tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 59428213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).