methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate

C17H23NO6 — CID 24741046

IUPACmethyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate
SMILESCOC(=O)C[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C17H23NO6/c1-22-15-8-7-12(9-16(15)24-14-5-3-4-6-14)13(11-18(20)21)10-17(19)23-2/h7-9,13-14H,3-6,10-11H2,1-2H3/t13-/m1/s1
InChIKeyCZSSOJJXDAPWFF-CYBMUJFWSA-N
MW337.37 g/mol
LogP2.94
Rot. Bonds8

About methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate

methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate (PubChem CID 24741046) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate
PubChem CID24741046
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namemethyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate
SMILESCOC(=O)C[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C17H23NO6/c1-22-15-8-7-12(9-16(15)24-14-5-3-4-6-14)13(11-18(20)21)10-17(19)23-2/h7-9,13-14H,3-6,10-11H2,1-2H3/t13-/m1/s1
InChIKeyCZSSOJJXDAPWFF-CYBMUJFWSA-N
XLogP2.94
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol
CID 71619339
(4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134985435
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
N-[2-(3-cyclopentyloxy-4-methoxyphenyl)propyl]acetamide
CID 142072683
methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate
CID 19349946
methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate
CID 70066308
methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate
CID 19349943
1-(4-cyclopentyloxy-3-methoxyphenyl)ethanol
CID 43503851
dimethyl 2-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]butanedioate
CID 85045270
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate?
The IUPAC name of methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate (CID 24741046) is methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate.
What is the SMILES notation for methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate?
The canonical SMILES for methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate is COC(=O)C[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC2CCCC2)c1.
What is the InChIKey of methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate?
The InChIKey is CZSSOJJXDAPWFF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23NO6/c1-22-15-8-7-12(9-16(15)24-14-5-3-4-6-14)13(11-18(20)21)10-17(19)23-2/h7-9,13-14H,3-6,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate?
methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate has a molecular weight of 337.37 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate is sourced from PubChem (CID 24741046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).