(2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid

C12H18N2O3 — CID 96593011

IUPAC(2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid
SMILESCc1cc(N2CCCC[C@H](C(=O)O)[C@H]2C)no1
InChIInChI=1S/C12H18N2O3/c1-8-7-11(13-17-8)14-6-4-3-5-10(9(14)2)12(15)16/h7,9-10H,3-6H2,1-2H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyZTEROSSOWHMPKL-ZJUUUORDSA-N
MW238.29 g/mol
LogP2.06
Rot. Bonds2

About (2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid

(2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid (PubChem CID 96593011) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid
PubChem CID96593011
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid
SMILESCc1cc(N2CCCC[C@H](C(=O)O)[C@H]2C)no1
InChIInChI=1S/C12H18N2O3/c1-8-7-11(13-17-8)14-6-4-3-5-10(9(14)2)12(15)16/h7,9-10H,3-6H2,1-2H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyZTEROSSOWHMPKL-ZJUUUORDSA-N
XLogP2.06
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(5-Methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetic acid
CID 57962125
5-[Hydroxy-(5-methyl-1,2-oxazol-3-yl)amino]-6-methylhept-6-en-2-one
CID 46183077
2-[1-[3-[(5-Methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]piperidin-3-yl]acetic acid
CID 62690624
1-[3-[(5-Methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid
CID 64563366
4-Methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid
CID 65287457
4-Methyl-6-[[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]hexanoic acid
CID 65289810
2-Methyl-3-[(5-methyl-1,2-oxazol-3-yl)-prop-2-enylamino]propanoic acid
CID 82317720
2-Methyl-3-[(5-methyl-1,2-oxazol-3-yl)-propylamino]propanoic acid
CID 82317922
3-[Butyl-(5-methyl-1,2-oxazol-3-yl)amino]-2-methylpropanoic acid
CID 82318093
3-[(5-Methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid
CID 82318170
2-Methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid
CID 82318229
3-[Hexyl-(5-methyl-1,2-oxazol-3-yl)amino]propanoic acid
CID 82318285

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid (CID 96593011) is (2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid is Cc1cc(N2CCCC[C@H](C(=O)O)[C@H]2C)no1.
What is the InChIKey of (2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid?
The InChIKey is ZTEROSSOWHMPKL-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-7-11(13-17-8)14-6-4-3-5-10(9(14)2)12(15)16/h7,9-10H,3-6H2,1-2H3,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid?
(2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-1-(5-methyl-1,2-oxazol-3-yl)azepane-3-carboxylic acid is sourced from PubChem (CID 96593011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).