methyl (3S)-3-(3-nitrosophenyl)pentanoate

C12H15NO3 — CID 89202564

IUPACmethyl (3S)-3-(3-nitrosophenyl)pentanoate
SMILESCC[C@@H](CC(=O)OC)c1cccc(N=O)c1
InChIInChI=1S/C12H15NO3/c1-3-9(8-12(14)16-2)10-5-4-6-11(7-10)13-15/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyQXXCMPABILUISX-VIFPVBQESA-N
MW221.26 g/mol
LogP3.14
Rot. Bonds5

About methyl (3S)-3-(3-nitrosophenyl)pentanoate

methyl (3S)-3-(3-nitrosophenyl)pentanoate (PubChem CID 89202564) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (3S)-3-(3-nitrosophenyl)pentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-nitrosophenyl)pentanoate
PubChem CID89202564
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (3S)-3-(3-nitrosophenyl)pentanoate
SMILESCC[C@@H](CC(=O)OC)c1cccc(N=O)c1
InChIInChI=1S/C12H15NO3/c1-3-9(8-12(14)16-2)10-5-4-6-11(7-10)13-15/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyQXXCMPABILUISX-VIFPVBQESA-N
XLogP3.14
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate
CID 171895715
N-[1-(3-nitrosophenyl)butyl]acetamide
CID 89044099
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate
CID 81360687
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
ethane;methyl 3-amino-3-(3-methylphenyl)propanoate
CID 143672007
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-nitrosophenyl)pentanoate?
The IUPAC name of methyl (3S)-3-(3-nitrosophenyl)pentanoate (CID 89202564) is methyl (3S)-3-(3-nitrosophenyl)pentanoate.
What is the SMILES notation for methyl (3S)-3-(3-nitrosophenyl)pentanoate?
The canonical SMILES for methyl (3S)-3-(3-nitrosophenyl)pentanoate is CC[C@@H](CC(=O)OC)c1cccc(N=O)c1.
What is the InChIKey of methyl (3S)-3-(3-nitrosophenyl)pentanoate?
The InChIKey is QXXCMPABILUISX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-9(8-12(14)16-2)10-5-4-6-11(7-10)13-15/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-(3-nitrosophenyl)pentanoate?
methyl (3S)-3-(3-nitrosophenyl)pentanoate has a molecular weight of 221.26 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-nitrosophenyl)pentanoate is sourced from PubChem (CID 89202564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).