[(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate

C16H19NO3 — CID 101232508

IUPAC[(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate
SMILESC#CCNC(=O)c1cccc(C(=O)OC[C@@H](C)CC)c1
InChIInChI=1S/C16H19NO3/c1-4-9-17-15(18)13-7-6-8-14(10-13)16(19)20-11-12(3)5-2/h1,6-8,10,12H,5,9,11H2,2-3H3,(H,17,18)/t12-/m0/s1
InChIKeyXMCXIVHVIZFDPF-LBPRGKRZSA-N
MW273.33 g/mol
LogP2.25
Rot. Bonds6

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

[(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate (PubChem CID 101232508) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate
PubChem CID101232508
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name[(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate
SMILESC#CCNC(=O)c1cccc(C(=O)OC[C@@H](C)CC)c1
InChIInChI=1S/C16H19NO3/c1-4-9-17-15(18)13-7-6-8-14(10-13)16(19)20-11-12(3)5-2/h1,6-8,10,12H,5,9,11H2,2-3H3,(H,17,18)/t12-/m0/s1
InChIKeyXMCXIVHVIZFDPF-LBPRGKRZSA-N
XLogP2.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.25
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)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate
CID 101232510
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
3-(methoxymethyl)-N-prop-2-ynylbenzamide
CID 51219689
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate
CID 9017294
3-acetamido-N-prop-2-ynylbenzamide
CID 30601137
but-3-ynyl 3-(methylcarbamoyl)benzoate
CID 71988249
3-(2-methoxyethoxy)-N-prop-2-ynylbenzamide
CID 60567441
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
methyl 3-(2-methylpropylcarbamoyl)benzoate
CID 108786629
[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
CID 54031748

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate?
The IUPAC name of [(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate (CID 101232508) is [(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate is C#CCNC(=O)c1cccc(C(=O)OC[C@@H](C)CC)c1.
What is the InChIKey of [(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate?
The InChIKey is XMCXIVHVIZFDPF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-9-17-15(18)13-7-6-8-14(10-13)16(19)20-11-12(3)5-2/h1,6-8,10,12H,5,9,11H2,2-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate?
[(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate has a molecular weight of 273.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 3-(prop-2-ynylcarbamoyl)benzoate is sourced from PubChem (CID 101232508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).