2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid

C12H21NO3 — CID 96602459

IUPAC2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid
SMILESCC(C)[C@H]1[C@@H](CC(=O)O)CCCC(=O)N1C
InChIInChI=1S/C12H21NO3/c1-8(2)12-9(7-11(15)16)5-4-6-10(14)13(12)3/h8-9,12H,4-7H2,1-3H3,(H,15,16)/t9-,12+/m1/s1
InChIKeyDPDLIBJSILOTIG-SKDRFNHKSA-N
MW227.30 g/mol
LogP1.74
Rot. Bonds3

About 2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid

2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid (PubChem CID 96602459) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid
PubChem CID96602459
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid
SMILESCC(C)[C@H]1[C@@H](CC(=O)O)CCCC(=O)N1C
InChIInChI=1S/C12H21NO3/c1-8(2)12-9(7-11(15)16)5-4-6-10(14)13(12)3/h8-9,12H,4-7H2,1-3H3,(H,15,16)/t9-,12+/m1/s1
InChIKeyDPDLIBJSILOTIG-SKDRFNHKSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

7-ethyl-1-methyl-6-propan-2-ylazepan-2-one
CID 155200892
7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one
CID 138647294
1-(2-hydroxyethyl)-7-propan-2-ylazepan-2-one
CID 10679504
2-(2-ethyl-1-propan-2-ylpiperidin-3-yl)acetic acid
CID 83849048
2-[(2R,3R)-1-cyclopropyl-2-methyl-6-oxopiperidin-3-yl]acetic acid
CID 96613832
2-[(1R,2S)-2-methylcyclohexyl]acetic acid
CID 41097348
2-[(1R,2S)-2-(carboxymethyl)cyclobutyl]acetic acid
CID 11401026
2-[(2R,3R)-1-methyl-2-(2-methylpropyl)pyrrolidin-3-yl]acetic acid
CID 96620489
2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
CID 84722839
2-[(2R,3R)-2-ethyl-1-(2-methylpropyl)piperidin-3-yl]acetic acid
CID 98009847
2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
CID 83891238
(2R,3S)-1-ethyl-5-oxo-2-propan-2-ylpyrrolidine-3-carboxylic acid
CID 82397843

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid (CID 96602459) is 2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid is CC(C)[C@H]1[C@@H](CC(=O)O)CCCC(=O)N1C.
What is the InChIKey of 2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid?
The InChIKey is DPDLIBJSILOTIG-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)12-9(7-11(15)16)5-4-6-10(14)13(12)3/h8-9,12H,4-7H2,1-3H3,(H,15,16)/t9-,12+/m1/s1.
What are the key properties of 2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid?
2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid has a molecular weight of 227.30 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-1-methyl-7-oxo-2-propan-2-ylazepan-3-yl]acetic acid is sourced from PubChem (CID 96602459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).