methyl (3R)-3-(3-nitrophenyl)pentanoate

C12H15NO4 — CID 10776246

IUPACmethyl (3R)-3-(3-nitrophenyl)pentanoate
SMILESCC[C@H](CC(=O)OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO4/c1-3-9(8-12(14)17-2)10-5-4-6-11(7-10)13(15)16/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1
InChIKeyPVCRXRJCJJIZJW-SECBINFHSA-N
MW237.25 g/mol
LogP2.65
Rot. Bonds5

About methyl (3R)-3-(3-nitrophenyl)pentanoate

methyl (3R)-3-(3-nitrophenyl)pentanoate (PubChem CID 10776246) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl (3R)-3-(3-nitrophenyl)pentanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3-nitrophenyl)pentanoate
PubChem CID10776246
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl (3R)-3-(3-nitrophenyl)pentanoate
SMILESCC[C@H](CC(=O)OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO4/c1-3-9(8-12(14)17-2)10-5-4-6-11(7-10)13(15)16/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1
InChIKeyPVCRXRJCJJIZJW-SECBINFHSA-N
XLogP2.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate
CID 10474494
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
3-amino-N-[1-(3-nitrophenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119952385
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-nitrophenyl)pentanoate?
The IUPAC name of methyl (3R)-3-(3-nitrophenyl)pentanoate (CID 10776246) is methyl (3R)-3-(3-nitrophenyl)pentanoate.
What is the SMILES notation for methyl (3R)-3-(3-nitrophenyl)pentanoate?
The canonical SMILES for methyl (3R)-3-(3-nitrophenyl)pentanoate is CC[C@H](CC(=O)OC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (3R)-3-(3-nitrophenyl)pentanoate?
The InChIKey is PVCRXRJCJJIZJW-SECBINFHSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-9(8-12(14)17-2)10-5-4-6-11(7-10)13(15)16/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-(3-nitrophenyl)pentanoate?
methyl (3R)-3-(3-nitrophenyl)pentanoate has a molecular weight of 237.25 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3-nitrophenyl)pentanoate is sourced from PubChem (CID 10776246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).