8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid

C16H17NO4 — CID 107214770

IUPAC8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCC[C@H](CO)NC(=O)c1cccc2cccc(C(=O)O)c12
InChIInChI=1S/C16H17NO4/c1-2-11(9-18)17-15(19)12-7-3-5-10-6-4-8-13(14(10)12)16(20)21/h3-8,11,18H,2,9H2,1H3,(H,17,19)(H,20,21)/t11-/m1/s1
InChIKeyRHAWFACMVFQHGS-LLVKDONJSA-N
MW287.31 g/mol
LogP2.04
Rot. Bonds5

About 8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid

8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 107214770) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID107214770
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCC[C@H](CO)NC(=O)c1cccc2cccc(C(=O)O)c12
InChIInChI=1S/C16H17NO4/c1-2-11(9-18)17-15(19)12-7-3-5-10-6-4-8-13(14(10)12)16(20)21/h3-8,11,18H,2,9H2,1H3,(H,17,19)(H,20,21)/t11-/m1/s1
InChIKeyRHAWFACMVFQHGS-LLVKDONJSA-N
XLogP2.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 105342980
8-(2,3-dihydroxypropylcarbamoyl)naphthalene-1-carboxylic acid
CID 66178018
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 13129547
2-tert-butyl-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 113351911
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
2-ethylsulfonyl-N-(1-hydroxybutan-2-yl)benzamide
CID 43393208
8-(pentylcarbamoyl)naphthalene-1-carboxylic acid
CID 4638443
8-(methoxycarbamoyl)naphthalene-1-carboxylic acid
CID 64974107
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
CID 107856634
N-[(2S)-1-hydroxybutan-2-yl]-2-[2-(methylamino)ethyl]benzamide
CID 107222500
N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
CID 104981317

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid (CID 107214770) is 8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid is CC[C@H](CO)NC(=O)c1cccc2cccc(C(=O)O)c12.
What is the InChIKey of 8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is RHAWFACMVFQHGS-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-11(9-18)17-15(19)12-7-3-5-10-6-4-8-13(14(10)12)16(20)21/h3-8,11,18H,2,9H2,1H3,(H,17,19)(H,20,21)/t11-/m1/s1.
What are the key properties of 8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 107214770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).