2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile

C19H23NO3 — CID 22797253

IUPAC2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile
SMILESCC(=O)[C@H]1C[C@@H](C(C)=O)[C@H](COCc2ccccc2)[C@H]1CC#N
InChIInChI=1S/C19H23NO3/c1-13(21)17-10-18(14(2)22)19(16(17)8-9-20)12-23-11-15-6-4-3-5-7-15/h3-7,16-19H,8,10-12H2,1-2H3/t16-,17+,18-,19+/m0/s1
InChIKeyDMMCBINVOASXBM-ZSYWTGECSA-N
MW313.40 g/mol
LogP3.16
Rot. Bonds7

About 2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile

2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile (PubChem CID 22797253) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile
PubChem CID22797253
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile
SMILESCC(=O)[C@H]1C[C@@H](C(C)=O)[C@H](COCc2ccccc2)[C@H]1CC#N
InChIInChI=1S/C19H23NO3/c1-13(21)17-10-18(14(2)22)19(16(17)8-9-20)12-23-11-15-6-4-3-5-7-15/h3-7,16-19H,8,10-12H2,1-2H3/t16-,17+,18-,19+/m0/s1
InChIKeyDMMCBINVOASXBM-ZSYWTGECSA-N
XLogP3.16
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate
CID 18664013
(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid
CID 172722458
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
[(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate
CID 102074208
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 90180936
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile?
The IUPAC name of 2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile (CID 22797253) is 2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile?
The canonical SMILES for 2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile is CC(=O)[C@H]1C[C@@H](C(C)=O)[C@H](COCc2ccccc2)[C@H]1CC#N.
What is the InChIKey of 2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile?
The InChIKey is DMMCBINVOASXBM-ZSYWTGECSA-N. The full InChI is InChI=1S/C19H23NO3/c1-13(21)17-10-18(14(2)22)19(16(17)8-9-20)12-23-11-15-6-4-3-5-7-15/h3-7,16-19H,8,10-12H2,1-2H3/t16-,17+,18-,19+/m0/s1.
What are the key properties of 2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile?
2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile has a molecular weight of 313.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile is sourced from PubChem (CID 22797253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).