cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile

C22H27NO4 — CID 11210884

IUPACcis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)C[C@@H](CC=O)[C@@H](CC=O)C2)cc1OC1CCCC1
InChIInChI=1S/C22H27NO4/c1-26-20-7-6-18(12-21(20)27-19-4-2-3-5-19)22(15-23)13-16(8-10-24)17(14-22)9-11-25/h6-7,10-12,16-17,19H,2-5,8-9,13-14H2,1H3/t16-,17+,22?
InChIKeyBSWNSEYJJIZSRS-AQKKSAQBSA-N
MW369.46 g/mol
LogP3.98
Rot. Bonds8

About cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile

cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile (PubChem CID 11210884) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Namecis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile
PubChem CID11210884
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namecis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)C[C@@H](CC=O)[C@@H](CC=O)C2)cc1OC1CCCC1
InChIInChI=1S/C22H27NO4/c1-26-20-7-6-18(12-21(20)27-19-4-2-3-5-19)22(15-23)13-16(8-10-24)17(14-22)9-11-25/h6-7,10-12,16-17,19H,2-5,8-9,13-14H2,1H3/t16-,17+,22?
InChIKeyBSWNSEYJJIZSRS-AQKKSAQBSA-N
XLogP3.98
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 73081210
3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile
CID 57113965
4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 173301626
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-4-oxocyclohexane-1-carbonitrile;N,N-dimethylmethanamine
CID 142862995
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-methoxycyclohex-3-ene-1-carbonitrile
CID 15293880
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile
CID 69463967
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 56978038
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121
methyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 23223660
methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 18663793

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile?
The IUPAC name of cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile (CID 11210884) is cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile?
The canonical SMILES for cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile is COc1ccc(C2(C#N)C[C@@H](CC=O)[C@@H](CC=O)C2)cc1OC1CCCC1.
What is the InChIKey of cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile?
The InChIKey is BSWNSEYJJIZSRS-AQKKSAQBSA-N. The full InChI is InChI=1S/C22H27NO4/c1-26-20-7-6-18(12-21(20)27-19-4-2-3-5-19)22(15-23)13-16(8-10-24)17(14-22)9-11-25/h6-7,10-12,16-17,19H,2-5,8-9,13-14H2,1H3/t16-,17+,22?.
What are the key properties of cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile?
cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile has a molecular weight of 369.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 11210884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).