(3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H25N3O4 — CID 120679946

IUPAC(3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC1(C)NC(=O)N(CCCN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1=O
InChIInChI=1S/C16H25N3O4/c1-15(2)12(20)19(14(23)17-15)8-4-7-18-9-11-5-3-6-16(11,10-18)13(21)22/h11H,3-10H2,1-2H3,(H,17,23)(H,21,22)/t11-,16+/m0/s1
InChIKeyRPUZCZPJARYRHA-MEDUHNTESA-N
MW323.39 g/mol
LogP0.89
Rot. Bonds5

About (3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120679946) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120679946
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC1(C)NC(=O)N(CCCN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1=O
InChIInChI=1S/C16H25N3O4/c1-15(2)12(20)19(14(23)17-15)8-4-7-18-9-11-5-3-6-16(11,10-18)13(21)22/h11H,3-10H2,1-2H3,(H,17,23)(H,21,22)/t11-,16+/m0/s1
InChIKeyRPUZCZPJARYRHA-MEDUHNTESA-N
XLogP0.89
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680476
(3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683431
(3aS,6aR)-2-(3,3-dimethylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045045
(3aS,6aR)-2-(3-propan-2-yloxypropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679907
(3aS,6aR)-2-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682524
(3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680983
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
CID 28971868
(3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045067
5,5-dimethyl-3-[3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propyl]imidazolidine-2,4-dione
CID 95575935
(3aS,6aR)-2-(cyclopentylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680123
(3aS,6aR)-2-[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682220
(3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681090

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120679946) is (3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC1(C)NC(=O)N(CCCN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1=O.
What is the InChIKey of (3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is RPUZCZPJARYRHA-MEDUHNTESA-N. The full InChI is InChI=1S/C16H25N3O4/c1-15(2)12(20)19(14(23)17-15)8-4-7-18-9-11-5-3-6-16(11,10-18)13(21)22/h11H,3-10H2,1-2H3,(H,17,23)(H,21,22)/t11-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120679946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).