[(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate

C14H14O2 — CID 97064638

IUPAC[(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate
SMILESC#C[C@@H](OC(=O)c1ccc(C)cc1)C1CC1
InChIInChI=1S/C14H14O2/c1-3-13(11-8-9-11)16-14(15)12-6-4-10(2)5-7-12/h1,4-7,11,13H,8-9H2,2H3/t13-/m1/s1
InChIKeyPSRTUUQJRSTJLW-CYBMUJFWSA-N
MW214.26 g/mol
LogP2.56
Rot. Bonds3

About [(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate

[(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate (PubChem CID 97064638) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is [(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate
PubChem CID97064638
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name[(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate
SMILESC#C[C@@H](OC(=O)c1ccc(C)cc1)C1CC1
InChIInChI=1S/C14H14O2/c1-3-13(11-8-9-11)16-14(15)12-6-4-10(2)5-7-12/h1,4-7,11,13H,8-9H2,2H3/t13-/m1/s1
InChIKeyPSRTUUQJRSTJLW-CYBMUJFWSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 102560813
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
[(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate
CID 100612346
1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527
[(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate
CID 96545007
1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
1-(4-methylphenoxy)ethyl 4-methylbenzoate
CID 159036002
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
1-chloropropyl 4-methylbenzoate
CID 101290044
[(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 95787350
methyl 4-methylbenzoate
CID 91113291

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate?
The IUPAC name of [(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate (CID 97064638) is [(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate.
What is the SMILES notation for [(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate?
The canonical SMILES for [(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate is C#C[C@@H](OC(=O)c1ccc(C)cc1)C1CC1.
What is the InChIKey of [(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate?
The InChIKey is PSRTUUQJRSTJLW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14O2/c1-3-13(11-8-9-11)16-14(15)12-6-4-10(2)5-7-12/h1,4-7,11,13H,8-9H2,2H3/t13-/m1/s1.
What are the key properties of [(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate?
[(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate has a molecular weight of 214.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate is sourced from PubChem (CID 97064638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).