(3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

C14H21N3O3 — CID 144562779

IUPAC(3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(CNC(=O)C1NC[C@@H]2CCC[C@H]12)C(=O)NC1CC1
InChIInChI=1S/C14H21N3O3/c18-11(13(19)17-9-4-5-9)7-16-14(20)12-10-3-1-2-8(10)6-15-12/h8-10,12,15H,1-7H2,(H,16,20)(H,17,19)/t8-,10-,12?/m0/s1
InChIKeyXKWQCIWEGDJCDU-KWHPKRGUSA-N
MW279.34 g/mol
LogP-0.66
Rot. Bonds5

About (3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

(3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 144562779) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID144562779
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(CNC(=O)C1NC[C@@H]2CCC[C@H]12)C(=O)NC1CC1
InChIInChI=1S/C14H21N3O3/c18-11(13(19)17-9-4-5-9)7-16-14(20)12-10-3-1-2-8(10)6-15-12/h8-10,12,15H,1-7H2,(H,16,20)(H,17,19)/t8-,10-,12?/m0/s1
InChIKeyXKWQCIWEGDJCDU-KWHPKRGUSA-N
XLogP-0.66
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

N-(2-methylprop-2-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893920
N-[2-(cyclopropanecarbonylamino)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893774
N-(2-methylpropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890096
N-(2,2-dicyclopropylethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893257
N-(1,3-dihydroxypropan-2-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893232
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 102893202
N-(2-methoxyethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890092
N-(1-cyclopropylpyrrolidin-3-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892838
N-methylsulfonyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 103287388
N-[2-(3-methylcyclohexyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893149
7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)heptanoic acid
CID 102892142
N-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892986

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (CID 144562779) is (3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is O=C(CNC(=O)C1NC[C@@H]2CCC[C@H]12)C(=O)NC1CC1.
What is the InChIKey of (3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is XKWQCIWEGDJCDU-KWHPKRGUSA-N. The full InChI is InChI=1S/C14H21N3O3/c18-11(13(19)17-9-4-5-9)7-16-14(20)12-10-3-1-2-8(10)6-15-12/h8-10,12,15H,1-7H2,(H,16,20)(H,17,19)/t8-,10-,12?/m0/s1.
What are the key properties of (3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
(3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 279.34 g/mol, XLogP of -0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 144562779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).