[(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

C24H37N3O3 — CID 66590966

IUPAC[(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
SMILESCCC[C@@](OC(N)=O)(C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)C(C)(C)C
InChIInChI=1S/C24H37N3O3/c1-5-13-24(23(2,3)4,30-22(25)29)21(28)26-20-12-11-18-15-27(16-19(18)20)14-17-9-7-6-8-10-17/h6-10,18-20H,5,11-16H2,1-4H3,(H2,25,29)(H,26,28)/t18-,19+,20+,24+/m0/s1
InChIKeyNRHXNDXSPQTUKN-UECWXEIQSA-N
MW415.58 g/mol
LogP3.69
Rot. Bonds7

About [(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

[(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 (PubChem CID 66590966) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID66590966
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name[(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
SMILESCCC[C@@](OC(N)=O)(C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)C(C)(C)C
InChIInChI=1S/C24H37N3O3/c1-5-13-24(23(2,3)4,30-22(25)29)21(28)26-20-12-11-18-15-27(16-19(18)20)14-17-9-7-6-8-10-17/h6-10,18-20H,5,11-16H2,1-4H3,(H2,25,29)(H,26,28)/t18-,19+,20+,24+/m0/s1
InChIKeyNRHXNDXSPQTUKN-UECWXEIQSA-N
XLogP3.69
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[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 66590968
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
(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
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
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
(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
[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
tert-butyl N-[(3aS,4R,6aR)-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 100895158
tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 66997254
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC[C@@](OC(N)=O)(C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)C(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is NRHXNDXSPQTUKN-UECWXEIQSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-5-13-24(23(2,3)4,30-22(25)29)21(28)26-20-12-11-18-15-27(16-19(18)20)14-17-9-7-6-8-10-17/h6-10,18-20H,5,11-16H2,1-4H3,(H2,25,29)(H,26,28)/t18-,19+,20+,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 415.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 66590966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).