trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid

C14H19N3O4 — CID 125132128

IUPACtrans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@H]1C[C@@H]1C(=O)O)c1nc(C2CC2)no1
InChIInChI=1S/C14H19N3O4/c1-6(2)10(13-16-11(17-21-13)7-3-4-7)15-12(18)8-5-9(8)14(19)20/h6-10H,3-5H2,1-2H3,(H,15,18)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyXUOVDKMMJCNFQS-GUBZILKMSA-N
MW293.32 g/mol
LogP1.48
Rot. Bonds6

About trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125132128) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125132128
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Nametrans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@H]1C[C@@H]1C(=O)O)c1nc(C2CC2)no1
InChIInChI=1S/C14H19N3O4/c1-6(2)10(13-16-11(17-21-13)7-3-4-7)15-12(18)8-5-9(8)14(19)20/h6-10H,3-5H2,1-2H3,(H,15,18)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyXUOVDKMMJCNFQS-GUBZILKMSA-N
XLogP1.48
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880207
(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N,2-dimethylpropan-1-amine
CID 59361300
1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111505843
1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-3-(2-hydroxycyclohexyl)urea
CID 110933429
N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 95232256
3-amino-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-3-phenylpropanamide
CID 119951202
1-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-3-(1-cyclopropylpiperidin-4-yl)urea
CID 95324847
N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-3-piperidin-4-ylbutanamide
CID 119773226
4-chloro-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-methylpyrazole-5-carboxamide
CID 138034358
1-tert-butyl-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-3-methylpyrazole-4-carboxamide
CID 139002224
2-(aminomethyl)-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1,3-thiazole-4-carboxamide
CID 119773224
cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119043

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125132128) is trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid is CC(C)[C@H](NC(=O)[C@H]1C[C@@H]1C(=O)O)c1nc(C2CC2)no1.
What is the InChIKey of trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is XUOVDKMMJCNFQS-GUBZILKMSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-6(2)10(13-16-11(17-21-13)7-3-4-7)15-12(18)8-5-9(8)14(19)20/h6-10H,3-5H2,1-2H3,(H,15,18)(H,19,20)/t8-,9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125132128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).