(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol

C16H23NO5 — CID 71619339

IUPAC(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol
SMILESCOc1ccc([C@@H](CCO)C[N+](=O)[O-])cc1OC1CCCC1
InChIInChI=1S/C16H23NO5/c1-21-15-7-6-12(13(8-9-18)11-17(19)20)10-16(15)22-14-4-2-3-5-14/h6-7,10,13-14,18H,2-5,8-9,11H2,1H3/t13-/m0/s1
InChIKeyOAPLWNIIMNXCRL-ZDUSSCGKSA-N
MW309.36 g/mol
LogP2.76
Rot. Bonds8

About (3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol

(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol (PubChem CID 71619339) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol.

Molecular Properties

Compound Name(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol
PubChem CID71619339
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol
SMILESCOc1ccc([C@@H](CCO)C[N+](=O)[O-])cc1OC1CCCC1
InChIInChI=1S/C16H23NO5/c1-21-15-7-6-12(13(8-9-18)11-17(19)20)10-16(15)22-14-4-2-3-5-14/h6-7,10,13-14,18H,2-5,8-9,11H2,1H3/t13-/m0/s1
InChIKeyOAPLWNIIMNXCRL-ZDUSSCGKSA-N
XLogP2.76
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate
CID 24741046
(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
3-(3,4-dimethoxyphenyl)pentane-1,5-diol
CID 15691833
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425
2-cyclopentyloxy-1-methoxy-4-(4-nitrophenyl)benzene
CID 18778842
N-[2-(3-cyclopentyloxy-4-methoxyphenyl)propyl]acetamide
CID 142072683
1-(4-cyclopentyloxy-3-methoxyphenyl)ethanol
CID 43503851
3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol
CID 165145520
2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylacetaldehyde
CID 102162287
2-(3-cyclopropyloxy-4-methoxyphenyl)ethanol
CID 117297599

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol?
The IUPAC name of (3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol (CID 71619339) is (3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol.
What is the SMILES notation for (3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol?
The canonical SMILES for (3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol is COc1ccc([C@@H](CCO)C[N+](=O)[O-])cc1OC1CCCC1.
What is the InChIKey of (3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol?
The InChIKey is OAPLWNIIMNXCRL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO5/c1-21-15-7-6-12(13(8-9-18)11-17(19)20)10-16(15)22-14-4-2-3-5-14/h6-7,10,13-14,18H,2-5,8-9,11H2,1H3/t13-/m0/s1.
What are the key properties of (3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol?
(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol has a molecular weight of 309.36 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol is sourced from PubChem (CID 71619339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).