1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate

C16H17NO3 — CID 71976406

IUPAC1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate
SMILESC#CCC(OC(=O)c1cccc(C(=O)NC)c1)C1CC1
InChIInChI=1S/C16H17NO3/c1-3-5-14(11-8-9-11)20-16(19)13-7-4-6-12(10-13)15(18)17-2/h1,4,6-7,10-11,14H,5,8-9H2,2H3,(H,17,18)
InChIKeyHAGNUKFEQRBTGZ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.00
Rot. Bonds5

About 1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate

1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate (PubChem CID 71976406) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate.

Molecular Properties

Compound Name1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate
PubChem CID71976406
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate
SMILESC#CCC(OC(=O)c1cccc(C(=O)NC)c1)C1CC1
InChIInChI=1S/C16H17NO3/c1-3-5-14(11-8-9-11)20-16(19)13-7-4-6-12(10-13)15(18)17-2/h1,4,6-7,10-11,14H,5,8-9H2,2H3,(H,17,18)
InChIKeyHAGNUKFEQRBTGZ-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-3-ynyl 3-(methylcarbamoyl)benzoate
CID 71988249
[(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate
CID 96545007
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
[(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate
CID 101232510
3-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-1-N-methylbenzene-1,3-dicarboxamide
CID 97218721
N-methyl-3-[(4-propan-2-ylcyclohexyl)amino]benzamide
CID 62702969
3-ethyl-N-methylbenzamide
CID 59115297
1-N,4-N-bis[3-(methylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17233453
bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate
CID 9016814
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-methylbenzamide
CID 119520999
N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 55986573
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 35051099

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate?
The IUPAC name of 1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate (CID 71976406) is 1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate.
What is the SMILES notation for 1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate?
The canonical SMILES for 1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate is C#CCC(OC(=O)c1cccc(C(=O)NC)c1)C1CC1.
What is the InChIKey of 1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate?
The InChIKey is HAGNUKFEQRBTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-5-14(11-8-9-11)20-16(19)13-7-4-6-12(10-13)15(18)17-2/h1,4,6-7,10-11,14H,5,8-9H2,2H3,(H,17,18).
What are the key properties of 1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate?
1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate has a molecular weight of 271.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylbut-3-ynyl 3-(methylcarbamoyl)benzoate is sourced from PubChem (CID 71976406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).