(2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol

C21H28N2O2 — CID 100894096

IUPAC(2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol
SMILESC[C@](O)(CN[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@H]21)c1ccco1
InChIInChI=1S/C21H28N2O2/c1-21(24,20-8-5-11-25-20)15-22-19-10-9-17-13-23(14-18(17)19)12-16-6-3-2-4-7-16/h2-8,11,17-19,22,24H,9-10,12-15H2,1H3/t17-,18-,19-,21+/m1/s1
InChIKeyQOXZSOFJCWJHBI-XCJLJZCSSA-N
MW340.47 g/mol
LogP2.99
Rot. Bonds6

About (2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol

(2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol (PubChem CID 100894096) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol
PubChem CID100894096
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol
SMILESC[C@](O)(CN[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@H]21)c1ccco1
InChIInChI=1S/C21H28N2O2/c1-21(24,20-8-5-11-25-20)15-22-19-10-9-17-13-23(14-18(17)19)12-16-6-3-2-4-7-16/h2-8,11,17-19,22,24H,9-10,12-15H2,1H3/t17-,18-,19-,21+/m1/s1
InChIKeyQOXZSOFJCWJHBI-XCJLJZCSSA-N
XLogP2.99
TPSA48.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate
CID 124845023
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
N-[2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]ethyl]acetamide
CID 99579246
3-[[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]methyl]pentan-1-ol
CID 110021957
(3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99858578
1-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110021873
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590025
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
CID 130624142
(3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99854119
(3aR,4S,6aR)-2-benzyl-N-[(2-ethylpyrazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99854124
[(3S)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-2,2-dimethylhexan-3-yl] carbamate
CID 66590966

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol?
The IUPAC name of (2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol (CID 100894096) is (2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol is C[C@](O)(CN[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@H]21)c1ccco1.
What is the InChIKey of (2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol?
The InChIKey is QOXZSOFJCWJHBI-XCJLJZCSSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-21(24,20-8-5-11-25-20)15-22-19-10-9-17-13-23(14-18(17)19)12-16-6-3-2-4-7-16/h2-8,11,17-19,22,24H,9-10,12-15H2,1H3/t17-,18-,19-,21+/m1/s1.
What are the key properties of (2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol?
(2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol has a molecular weight of 340.47 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol is sourced from PubChem (CID 100894096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).