[(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate

C15H17NO3 — CID 101232510

IUPAC[(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate
SMILESC#CCNC(=O)c1cccc(C(=O)O[C@@H](C)CC)c1
InChIInChI=1S/C15H17NO3/c1-4-9-16-14(17)12-7-6-8-13(10-12)15(18)19-11(3)5-2/h1,6-8,10-11H,5,9H2,2-3H3,(H,16,17)/t11-/m0/s1
InChIKeyXGVNPOHLUFYZSW-NSHDSACASA-N
MW259.30 g/mol
LogP2.00
Rot. Bonds5

About [(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate

[(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate (PubChem CID 101232510) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate
PubChem CID101232510
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name[(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate
SMILESC#CCNC(=O)c1cccc(C(=O)O[C@@H](C)CC)c1
InChIInChI=1S/C15H17NO3/c1-4-9-16-14(17)12-7-6-8-13(10-12)15(18)19-11(3)5-2/h1,6-8,10-11H,5,9H2,2-3H3,(H,16,17)/t11-/m0/s1
InChIKeyXGVNPOHLUFYZSW-NSHDSACASA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
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

[(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate
CID 101232508
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
butan-2-yl 3-(aminomethyl)benzoate
CID 60903488
3-(methoxymethyl)-N-prop-2-ynylbenzamide
CID 51219689
butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate
CID 22160971
3-acetamido-N-prop-2-ynylbenzamide
CID 30601137
3-(2-methoxyethoxy)-N-prop-2-ynylbenzamide
CID 60567441
3-butan-2-yloxy-N-[3-[(3-butan-2-yloxybenzoyl)amino]propyl]benzamide
CID 17150561
N-prop-2-ynyl-3-(trifluoromethylsulfanyl)benzamide
CID 154764718
methyl 3-(2-methylpropylcarbamoyl)benzoate
CID 108786629
3-(6-methoxypyridazin-3-yl)-N-prop-2-ynylbenzamide
CID 134802663
methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
CID 17175369

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate?
The IUPAC name of [(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate (CID 101232510) is [(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate.
What is the SMILES notation for [(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate?
The canonical SMILES for [(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate is C#CCNC(=O)c1cccc(C(=O)O[C@@H](C)CC)c1.
What is the InChIKey of [(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate?
The InChIKey is XGVNPOHLUFYZSW-NSHDSACASA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-9-16-14(17)12-7-6-8-13(10-12)15(18)19-11(3)5-2/h1,6-8,10-11H,5,9H2,2-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate?
[(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate has a molecular weight of 259.30 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 [(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate is sourced from PubChem (CID 101232510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).