5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C13H22N2O4 — CID 107426993

IUPAC5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCCCCN(C(=O)C1CC(C(=O)O)=NO1)C(C)CC
InChIInChI=1S/C13H22N2O4/c1-4-6-7-15(9(3)5-2)12(16)11-8-10(13(17)18)14-19-11/h9,11H,4-8H2,1-3H3,(H,17,18)
InChIKeyNLPCNASNSKYFJR-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.64
Rot. Bonds7

About 5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107426993) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107426993
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCCCCN(C(=O)C1CC(C(=O)O)=NO1)C(C)CC
InChIInChI=1S/C13H22N2O4/c1-4-6-7-15(9(3)5-2)12(16)11-8-10(13(17)18)14-19-11/h9,11H,4-8H2,1-3H3,(H,17,18)
InChIKeyNLPCNASNSKYFJR-UHFFFAOYSA-N
XLogP1.64
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426984
5-[(2-amino-2-oxoethyl)-butylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427001
5-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426978
5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426902
5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426983
5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427626
N-butan-2-yl-N-butyl-2-methylcyclopropane-1-carboxamide
CID 78858376
5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426517
5-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426890
3-[butan-2-yl(butyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550345
5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427532
5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426756

Frequently Asked Questions

What is the IUPAC name of 5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107426993) is 5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CCCCN(C(=O)C1CC(C(=O)O)=NO1)C(C)CC.
What is the InChIKey of 5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is NLPCNASNSKYFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-4-6-7-15(9(3)5-2)12(16)11-8-10(13(17)18)14-19-11/h9,11H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butan-2-yl(butyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107426993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).