cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid

C13H22N2O4 — CID 114172994

IUPACcis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCC1CN(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)CCCO1
InChIInChI=1S/C13H22N2O4/c1-9-8-15(5-2-6-19-9)13(18)14-11-4-3-10(7-11)12(16)17/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)/t9?,10-,11+/m1/s1
InChIKeyIKHJDUAZLIFFEP-ZOCYIJKUSA-N
MW270.33 g/mol
LogP1.06
Rot. Bonds2

About cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 114172994) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID114172994
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namecis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCC1CN(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)CCCO1
InChIInChI=1S/C13H22N2O4/c1-9-8-15(5-2-6-19-9)13(18)14-11-4-3-10(7-11)12(16)17/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)/t9?,10-,11+/m1/s1
InChIKeyIKHJDUAZLIFFEP-ZOCYIJKUSA-N
XLogP1.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylmorpholine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66030812
2-methyl-N-(oxolan-3-yl)-1,4-oxazepane-4-carboxamide
CID 115760659
N-cyclopropyl-2-methylmorpholine-4-carboxamide
CID 110310077
cis-(1R,3S)-3-(azocane-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 106324241
3-[(3-hydroxypiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66033013
3-[[3-(methylcarbamoyl)piperidine-1-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 103197211
3-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 115535206
cis-(1R,3S)-3-[(3,3-dimethylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106319764
3-[(3,3-dimethylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66031454
3-[(4,4-dimethylazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66031857
(3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid
CID 81120994
cis-(1R,3S)-3-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320203

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 114172994) is cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid is CC1CN(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)CCCO1.
What is the InChIKey of cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is IKHJDUAZLIFFEP-ZOCYIJKUSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9-8-15(5-2-6-19-9)13(18)14-11-4-3-10(7-11)12(16)17/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)/t9?,10-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114172994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).