2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C16H28N2O3 — CID 102895239

IUPAC2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCC(C)(C)NC(=O)C(C)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C16H28N2O3/c1-5-16(3,4)17-14(19)10(2)18-9-11-7-6-8-12(11)13(18)15(20)21/h10-13H,5-9H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyXSFSMCOZKKHZOA-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.86
Rot. Bonds5

About 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895239) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102895239
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCC(C)(C)NC(=O)C(C)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C16H28N2O3/c1-5-16(3,4)17-14(19)10(2)18-9-11-7-6-8-12(11)13(18)15(20)21/h10-13H,5-9H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyXSFSMCOZKKHZOA-UHFFFAOYSA-N
XLogP1.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895239) is 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CCC(C)(C)NC(=O)C(C)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is XSFSMCOZKKHZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-5-16(3,4)17-14(19)10(2)18-9-11-7-6-8-12(11)13(18)15(20)21/h10-13H,5-9H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).