trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid

C13H18N2O4 — CID 97161364

IUPACtrans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCc1cc(C(=O)N[C@@H]2CCCCC[C@H]2C(=O)O)no1
InChIInChI=1S/C13H18N2O4/c1-8-7-11(15-19-8)12(16)14-10-6-4-2-3-5-9(10)13(17)18/h7,9-10H,2-6H2,1H3,(H,14,16)(H,17,18)/t9-,10-/m1/s1
InChIKeyQQZCSXXUTAYLSO-NXEZZACHSA-N
MW266.30 g/mol
LogP1.75
Rot. Bonds3

About trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid

trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 97161364) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID97161364
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nametrans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCc1cc(C(=O)N[C@@H]2CCCCC[C@H]2C(=O)O)no1
InChIInChI=1S/C13H18N2O4/c1-8-7-11(15-19-8)12(16)14-10-6-4-2-3-5-9(10)13(17)18/h7,9-10H,2-6H2,1H3,(H,14,16)(H,17,18)/t9-,10-/m1/s1
InChIKeyQQZCSXXUTAYLSO-NXEZZACHSA-N
XLogP1.75
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2S)-2-hydroxycyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 104957455
2-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 113263276
5-methyl-N-(4-methylcyclohexyl)-1,2-oxazole-3-carboxamide
CID 17173829
2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64813133
2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2862512
5-methyl-N-[(3R,4R)-4-piperidin-1-yloxolan-3-yl]-1,2-oxazole-3-carboxamide
CID 122556576
cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate
CID 96540969
2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64812677
N-(4-aminocyclohexyl)-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 119477538
N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 93205481
2-[(3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64812501
5-methyl-N-[(3S)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-1,2-oxazole-3-carboxamide
CID 96576211

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 97161364) is trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid is Cc1cc(C(=O)N[C@@H]2CCCCC[C@H]2C(=O)O)no1.
What is the InChIKey of trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is QQZCSXXUTAYLSO-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-7-11(15-19-8)12(16)14-10-6-4-2-3-5-9(10)13(17)18/h7,9-10H,2-6H2,1H3,(H,14,16)(H,17,18)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 97161364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).