[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate

C21H31N3O3 — CID 87497671

IUPAC[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate
SMILESC[C@@H](CCC=O)N(C)C(=O)ON[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C21H31N3O3/c1-16(7-6-12-25)23(2)21(26)27-22-20-11-10-18-14-24(15-19(18)20)13-17-8-4-3-5-9-17/h3-5,8-9,12,16,18-20,22H,6-7,10-11,13-15H2,1-2H3/t16-,18-,19+,20+/m0/s1
InChIKeyTWAGULNMNQMDKG-IJXRJRJASA-N
MW373.50 g/mol
LogP2.84
Rot. Bonds8

About [[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate

[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate (PubChem CID 87497671) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is [[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate
PubChem CID87497671
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate
SMILESC[C@@H](CCC=O)N(C)C(=O)ON[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C21H31N3O3/c1-16(7-6-12-25)23(2)21(26)27-22-20-11-10-18-14-24(15-19(18)20)13-17-8-4-3-5-9-17/h3-5,8-9,12,16,18-20,22H,6-7,10-11,13-15H2,1-2H3/t16-,18-,19+,20+/m0/s1
InChIKeyTWAGULNMNQMDKG-IJXRJRJASA-N
XLogP2.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

[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
(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
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
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
[1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
CID 66591035
[(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid
CID 67401190
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
3-[[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]methyl]pentan-1-ol
CID 110021957
(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
tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate
CID 67400946
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
(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

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate?
The IUPAC name of [[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate (CID 87497671) is [[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for [[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate?
The canonical SMILES for [[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate is C[C@@H](CCC=O)N(C)C(=O)ON[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21.
What is the InChIKey of [[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate?
The InChIKey is TWAGULNMNQMDKG-IJXRJRJASA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16(7-6-12-25)23(2)21(26)27-22-20-11-10-18-14-24(15-19(18)20)13-17-8-4-3-5-9-17/h3-5,8-9,12,16,18-20,22H,6-7,10-11,13-15H2,1-2H3/t16-,18-,19+,20+/m0/s1.
What are the key properties of [[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate?
[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate has a molecular weight of 373.50 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 87497671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).