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

C12H16N2O4 — CID 93379121

IUPACtrans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(C)c1CN(C)C(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-6-10(7(2)18-13-6)5-14(3)11(15)8-4-9(8)12(16)17/h8-9H,4-5H2,1-3H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyGVBHSRIEXRVSFH-RKDXNWHRSA-N
MW252.27 g/mol
LogP0.97
Rot. Bonds4

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

trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93379121) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93379121
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nametrans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(C)c1CN(C)C(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-6-10(7(2)18-13-6)5-14(3)11(15)8-4-9(8)12(16)17/h8-9H,4-5H2,1-3H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyGVBHSRIEXRVSFH-RKDXNWHRSA-N
XLogP0.97
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1S,2R)-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 93320943
4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcyclopent-2-ene-1-carboxamide
CID 79210408
trans-(1R,2R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131417
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid
CID 62231610
cis-(1S,2R)-2-(2,5-dimethoxyphenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcyclopropane-1-carboxamide
CID 99824978
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N,N-dimethylacetamide
CID 47010607
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylprop-2-enamide
CID 60949726
(2R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-sulfamoylpyrrolidine-2-carboxamide
CID 94649268
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethylamino]acetic acid
CID 61011467
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(2-methylcyclohexyl)amino]propanoic acid
CID 82329686
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-ethylsulfonyl-N-methylacetamide
CID 86827719
(2S)-2-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,3-dimethylbutanamide
CID 61164745

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 93379121) is trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1noc(C)c1CN(C)C(=O)[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is GVBHSRIEXRVSFH-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-6-10(7(2)18-13-6)5-14(3)11(15)8-4-9(8)12(16)17/h8-9H,4-5H2,1-3H3,(H,16,17)/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93379121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).