(3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid

C13H22N2O4 — CID 81120994

IUPAC(3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CN(C(=O)N2CCC[C@@H](C(=O)O)C2)CCCO1
InChIInChI=1S/C13H22N2O4/c1-10-8-14(6-3-7-19-10)13(18)15-5-2-4-11(9-15)12(16)17/h10-11H,2-9H2,1H3,(H,16,17)/t10?,11-/m1/s1
InChIKeyZUEPFUSQKQFABV-RRKGBCIJSA-N
MW270.33 g/mol
LogP1.01
Rot. Bonds1

About (3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid

(3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 81120994) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID81120994
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CN(C(=O)N2CCC[C@@H](C(=O)O)C2)CCCO1
InChIInChI=1S/C13H22N2O4/c1-10-8-14(6-3-7-19-10)13(18)15-5-2-4-11(9-15)12(16)17/h10-11H,2-9H2,1H3,(H,16,17)/t10?,11-/m1/s1
InChIKeyZUEPFUSQKQFABV-RRKGBCIJSA-N
XLogP1.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81123191
(3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 114085920
1-(2-methylmorpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 43135712
(3S)-1-(5-ethyl-2-methylmorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 81126016
2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 79383287
1-(4-methylazepane-1-carbonyl)piperidine-3-carboxylic acid
CID 63627410
5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid
CID 102688484
cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 114172994
(3R)-1-(4-hydroxy-3-methylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 104941009
1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251
(3R)-1-(3,4-dihydroxypyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 106670650
(3S)-1-(2-methylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81126014

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid (CID 81120994) is (3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid is CC1CN(C(=O)N2CCC[C@@H](C(=O)O)C2)CCCO1.
What is the InChIKey of (3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is ZUEPFUSQKQFABV-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-10-8-14(6-3-7-19-10)13(18)15-5-2-4-11(9-15)12(16)17/h10-11H,2-9H2,1H3,(H,16,17)/t10?,11-/m1/s1.
What are the key properties of (3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid?
(3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81120994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).