(3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide

C9H13NO — CID 130979837

IUPAC(3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide
SMILESNC(=O)C1=C[C@H]2CCC[C@@H]2C1
InChIInChI=1S/C9H13NO/c10-9(11)8-4-6-2-1-3-7(6)5-8/h4,6-7H,1-3,5H2,(H2,10,11)/t6-,7-/m1/s1
InChIKeyIIZPHFCHJBPOKE-RNFRBKRXSA-N
MW151.21 g/mol
LogP1.22
Rot. Bonds1

About (3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide

(3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide (PubChem CID 130979837) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide
PubChem CID130979837
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide
SMILESNC(=O)C1=C[C@H]2CCC[C@@H]2C1
InChIInChI=1S/C9H13NO/c10-9(11)8-4-6-2-1-3-7(6)5-8/h4,6-7H,1-3,5H2,(H2,10,11)/t6-,7-/m1/s1
InChIKeyIIZPHFCHJBPOKE-RNFRBKRXSA-N
XLogP1.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
CID 129064247
ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate
CID 13134623
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;carbamic acid
CID 174429341
5-acetylcyclohexa-1,3-diene-1,3-dicarboxamide
CID 123783966
3-phenylsulfanylcyclohexene-1-carboxamide
CID 144653767
1,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 57452722
N-methyl-1,2,3,3a,4,7a-hexahydroinden-5-imine
CID 123362281
2-(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)acetamide
CID 14182974
2-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetamide
CID 14182975
3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
CID 140647065
2-(2-carbamoylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892432
2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892219

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide?
The IUPAC name of (3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide (CID 130979837) is (3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide.
What is the SMILES notation for (3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide?
The canonical SMILES for (3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide is NC(=O)C1=C[C@H]2CCC[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide?
The InChIKey is IIZPHFCHJBPOKE-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H13NO/c10-9(11)8-4-6-2-1-3-7(6)5-8/h4,6-7H,1-3,5H2,(H2,10,11)/t6-,7-/m1/s1.
What are the key properties of (3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide?
(3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide has a molecular weight of 151.21 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxamide is sourced from PubChem (CID 130979837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).