2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid

C14H23N3O4 — CID 90795195

IUPAC2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid
SMILES[H]/N=C(/CC(=O)NC(=O)C1CCCN1CC(=O)O)C(C)(C)C
InChIInChI=1S/C14H23N3O4/c1-14(2,3)10(15)7-11(18)16-13(21)9-5-4-6-17(9)8-12(19)20/h9,15H,4-8H2,1-3H3,(H,19,20)(H,16,18,21)/b15-10-
InChIKeyPVFKYJHVNVAJKA-GDNBJRDFSA-N
MW297.35 g/mol
LogP0.63
Rot. Bonds5

About 2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid

2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid (PubChem CID 90795195) has the molecular formula C14H23N3O4 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid
PubChem CID90795195
Molecular FormulaC14H23N3O4
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid
SMILES[H]/N=C(/CC(=O)NC(=O)C1CCCN1CC(=O)O)C(C)(C)C
InChIInChI=1S/C14H23N3O4/c1-14(2,3)10(15)7-11(18)16-13(21)9-5-4-6-17(9)8-12(19)20/h9,15H,4-8H2,1-3H3,(H,19,20)(H,16,18,21)/b15-10-
InChIKeyPVFKYJHVNVAJKA-GDNBJRDFSA-N
XLogP0.63
TPSA110.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide
CID 90994904
tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90899959
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010129
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010126
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid;hydrochloride
CID 67010128
2-(2-tert-butylpyrrolidin-1-yl)acetic acid
CID 67953205
1-(2-amino-2-methylpropyl)-N-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 70547398
(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethyl)pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 13343615
(2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-phenacylpyrrolidine-2-carboxamide
CID 139629640
2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]acetic acid
CID 58530414
(2S)-1-(2,2-dimethylpropyl)-N-methylpyrrolidine-2-carboxamide
CID 140912286
1-[2-(methoxycarbonylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43442143

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid (CID 90795195) is 2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid is [H]/N=C(/CC(=O)NC(=O)C1CCCN1CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is PVFKYJHVNVAJKA-GDNBJRDFSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-14(2,3)10(15)7-11(18)16-13(21)9-5-4-6-17(9)8-12(19)20/h9,15H,4-8H2,1-3H3,(H,19,20)(H,16,18,21)/b15-10-.
What are the key properties of 2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid?
2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 297.35 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 90795195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).