benzyl (2S)-3-cyclopropyl-2-methylpropanoate

C14H18O2 — CID 126562545

IUPACbenzyl (2S)-3-cyclopropyl-2-methylpropanoate
SMILESC[C@@H](CC1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O2/c1-11(9-12-7-8-12)14(15)16-10-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/t11-/m0/s1
InChIKeyNZOHVMRQXWJWHF-NSHDSACASA-N
MW218.30 g/mol
LogP3.17
Rot. Bonds5

About benzyl (2S)-3-cyclopropyl-2-methylpropanoate

benzyl (2S)-3-cyclopropyl-2-methylpropanoate (PubChem CID 126562545) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is benzyl (2S)-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-cyclopropyl-2-methylpropanoate
PubChem CID126562545
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namebenzyl (2S)-3-cyclopropyl-2-methylpropanoate
SMILESC[C@@H](CC1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O2/c1-11(9-12-7-8-12)14(15)16-10-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/t11-/m0/s1
InChIKeyNZOHVMRQXWJWHF-NSHDSACASA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-oxo-1-phenylmethoxypropan-2-yl) 3-cyclopropyl-2-(methylamino)propanoate
CID 130176818
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate
CID 168786751

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-cyclopropyl-2-methylpropanoate?
The IUPAC name of benzyl (2S)-3-cyclopropyl-2-methylpropanoate (CID 126562545) is benzyl (2S)-3-cyclopropyl-2-methylpropanoate.
What is the SMILES notation for benzyl (2S)-3-cyclopropyl-2-methylpropanoate?
The canonical SMILES for benzyl (2S)-3-cyclopropyl-2-methylpropanoate is C[C@@H](CC1CC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-cyclopropyl-2-methylpropanoate?
The InChIKey is NZOHVMRQXWJWHF-NSHDSACASA-N. The full InChI is InChI=1S/C14H18O2/c1-11(9-12-7-8-12)14(15)16-10-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/t11-/m0/s1.
What are the key properties of benzyl (2S)-3-cyclopropyl-2-methylpropanoate?
benzyl (2S)-3-cyclopropyl-2-methylpropanoate has a molecular weight of 218.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 126562545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).