trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C12H16N2O4 — CID 125131417

IUPACtrans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(C)c1CCNC(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-6-8(7(2)18-14-6)3-4-13-11(15)9-5-10(9)12(16)17/h9-10H,3-5H2,1-2H3,(H,13,15)(H,16,17)/t9-,10-/m1/s1
InChIKeyBJKCWSDKVLRIJY-NXEZZACHSA-N
MW252.27 g/mol
LogP0.67
Rot. Bonds5

About trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125131417) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125131417
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nametrans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(C)c1CCNC(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-6-8(7(2)18-14-6)3-4-13-11(15)9-5-10(9)12(16)17/h9-10H,3-5H2,1-2H3,(H,13,15)(H,16,17)/t9-,10-/m1/s1
InChIKeyBJKCWSDKVLRIJY-NXEZZACHSA-N
XLogP0.67
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]cyclopentanecarboxamide
CID 110646241
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]oxolane-2-carboxamide
CID 110646239
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 112529882
(1R,2R,3R,4R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124725493
trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93379121
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119320896
cis-(1S,3R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092556
trans-(1S,2S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 97314365
ethyl N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]carbamate
CID 110646305
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 50771986
4-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106414692
5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 112529846

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125131417) is trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1noc(C)c1CCNC(=O)[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is BJKCWSDKVLRIJY-NXEZZACHSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-6-8(7(2)18-14-6)3-4-13-11(15)9-5-10(9)12(16)17/h9-10H,3-5H2,1-2H3,(H,13,15)(H,16,17)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125131417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).