2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C13H21N3O4 — CID 102890046

IUPAC2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCNC(=O)CCNC(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C13H21N3O4/c1-14-10(17)5-6-15-13(20)16-7-8-3-2-4-9(8)11(16)12(18)19/h8-9,11H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyJKQKIBJZKHOQOZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.02
Rot. Bonds4

About 2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102890046) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102890046
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCNC(=O)CCNC(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C13H21N3O4/c1-14-10(17)5-6-15-13(20)16-7-8-3-2-4-9(8)11(16)12(18)19/h8-9,11H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyJKQKIBJZKHOQOZ-UHFFFAOYSA-N
XLogP0.02
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890058
2-(3-propoxypropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890650
2-[2-(oxolan-2-yl)ethylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890034
2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102889896
2-(2,2-difluoroethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890586
2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102889942
2-[(1-methylpyrrolidin-2-yl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 106020939
(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
2-(thiolan-2-ylmethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890515
2-(cyclopentylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102889818
2-(2-methylpentan-3-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102889994
2-methyl-1-[[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 79383362

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102890046) is 2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CNC(=O)CCNC(=O)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is JKQKIBJZKHOQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-14-10(17)5-6-15-13(20)16-7-8-3-2-4-9(8)11(16)12(18)19/h8-9,11H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102890046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).