2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide

C12H13ClN2O3 — CID 100786984

IUPAC2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide
SMILESC[C@H](CCO)NC(=O)c1ccc2nc(Cl)oc2c1
InChIInChI=1S/C12H13ClN2O3/c1-7(4-5-16)14-11(17)8-2-3-9-10(6-8)18-12(13)15-9/h2-3,6-7,16H,4-5H2,1H3,(H,14,17)/t7-/m1/s1
InChIKeyRQCRGBOIGOKVMK-SSDOTTSWSA-N
MW268.70 g/mol
LogP1.98
Rot. Bonds4

About 2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide

2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide (PubChem CID 100786984) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide
PubChem CID100786984
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide
SMILESC[C@H](CCO)NC(=O)c1ccc2nc(Cl)oc2c1
InChIInChI=1S/C12H13ClN2O3/c1-7(4-5-16)14-11(17)8-2-3-9-10(6-8)18-12(13)15-9/h2-3,6-7,16H,4-5H2,1H3,(H,14,17)/t7-/m1/s1
InChIKeyRQCRGBOIGOKVMK-SSDOTTSWSA-N
XLogP1.98
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[(2S)-4-hydroxybutan-2-yl]benzamide
CID 97019669
2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide
CID 100786845
N-[(2R)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 95074884
3-bromo-4-chloro-N-(4-hydroxybutan-2-yl)benzamide
CID 103842962
2-chloro-N-(1-phenylethyl)-1,3-benzoxazole-5-carboxamide
CID 133167282
2-chloro-N-(2-methoxyethyl)-1,3-benzoxazole-5-carboxamide
CID 100786779
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
4-amino-3-fluoro-N-(4-hydroxybutan-2-yl)benzamide
CID 83176506
N-(4-hydroxybutan-2-yl)-3-methoxybenzamide
CID 81041104
2-methyl-N-(1-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 110765208
methyl (2R)-4-methyl-2-[(2-methyl-1,3-benzoxazole-6-carbonyl)amino]pentanoate
CID 68951178
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1H-indole-5-carboxamide
CID 83177553

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide (CID 100786984) is 2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide is C[C@H](CCO)NC(=O)c1ccc2nc(Cl)oc2c1.
What is the InChIKey of 2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is RQCRGBOIGOKVMK-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7(4-5-16)14-11(17)8-2-3-9-10(6-8)18-12(13)15-9/h2-3,6-7,16H,4-5H2,1H3,(H,14,17)/t7-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide?
2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 268.70 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 100786984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).