1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid

C12H18N2O4 — CID 79395533

IUPAC1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCCNC(=O)C1(C(=O)O)CC1)NC1CC1
InChIInChI=1S/C12H18N2O4/c15-9(14-8-3-4-8)2-1-7-13-10(16)12(5-6-12)11(17)18/h8H,1-7H2,(H,13,16)(H,14,15)(H,17,18)
InChIKeyMSSJTKKCJANNEC-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.03
Rot. Bonds7

About 1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 79395533) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID79395533
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCCNC(=O)C1(C(=O)O)CC1)NC1CC1
InChIInChI=1S/C12H18N2O4/c15-9(14-8-3-4-8)2-1-7-13-10(16)12(5-6-12)11(17)18/h8H,1-7H2,(H,13,16)(H,14,15)(H,17,18)
InChIKeyMSSJTKKCJANNEC-UHFFFAOYSA-N
XLogP0.03
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-amino-N-[4-(cyclopropylamino)-4-oxobutyl]cyclobutane-1-carboxamide
CID 81168736
4-(carbamoylamino)-N-cyclopropylbutanamide
CID 78907158
N-[4-(cyclopropylamino)-4-oxobutyl]cyclopropanecarboxamide
CID 84505349
N-cyclopropyl-4-(methylcarbamoylamino)butanamide
CID 115582642
N-[4-(cyclopropylamino)-4-oxobutyl]-2-ethylpyrrolidine-2-carboxamide
CID 83073445
N-cyclopropyl-4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide
CID 107032145
N,N'-dicyclopropyldecanediamide
CID 4668836
N-cyclopropyl-4-[[2-(methylamino)acetyl]amino]butanamide
CID 79400929
N-cyclopropyl-4-[3-(propan-2-ylamino)propanoylamino]butanamide
CID 79401446
N-cyclopropyl-4-(2-sulfanylpropanoylamino)butanamide
CID 107032147
N-cyclopropyl-4-[(4,4-dimethylcyclohexyl)amino]butanamide
CID 79032428
N-cyclopropyl-4-(ethylcarbamothioylamino)butanamide
CID 115583406

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 79395533) is 1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(CCCNC(=O)C1(C(=O)O)CC1)NC1CC1.
What is the InChIKey of 1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is MSSJTKKCJANNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-9(14-8-3-4-8)2-1-7-13-10(16)12(5-6-12)11(17)18/h8H,1-7H2,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid?
1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 79395533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).