3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea

C20H29N3O2 — CID 100909477

IUPAC3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
SMILESO=C(N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)N(CCO)C1CC1
InChIInChI=1S/C20H29N3O2/c24-11-10-23(17-7-8-17)20(25)21-19-9-6-16-13-22(14-18(16)19)12-15-4-2-1-3-5-15/h1-5,16-19,24H,6-14H2,(H,21,25)/t16-,18+,19+/m0/s1
InChIKeyCMVLWRBUXBHEHN-QXAKKESOSA-N
MW343.47 g/mol
LogP2.06
Rot. Bonds6

About 3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea

3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea (PubChem CID 100909477) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
PubChem CID100909477
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
SMILESO=C(N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)N(CCO)C1CC1
InChIInChI=1S/C20H29N3O2/c24-11-10-23(17-7-8-17)20(25)21-19-9-6-16-13-22(14-18(16)19)12-15-4-2-1-3-5-15/h1-5,16-19,24H,6-14H2,(H,21,25)/t16-,18+,19+/m0/s1
InChIKeyCMVLWRBUXBHEHN-QXAKKESOSA-N
XLogP2.06
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea with MolForge

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Related Compounds

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
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
CID 130624142
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485
(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-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
[1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid
CID 66590469
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
(2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
CID 46213873
3-[[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]methyl]pentan-1-ol
CID 110021957
1-cyclopropyl-1-(2-hydroxyethyl)-3-(2-phenylcyclopropyl)urea
CID 71937230
N-[(3aR,4S,6aS)-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
CID 46213112
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 46213434

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea (CID 100909477) is 3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea is O=C(N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)N(CCO)C1CC1.
What is the InChIKey of 3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea?
The InChIKey is CMVLWRBUXBHEHN-QXAKKESOSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-11-10-23(17-7-8-17)20(25)21-19-9-6-16-13-22(14-18(16)19)12-15-4-2-1-3-5-15/h1-5,16-19,24H,6-14H2,(H,21,25)/t16-,18+,19+/m0/s1.
What are the key properties of 3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea?
3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea has a molecular weight of 343.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 100909477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).