N-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide

C13H18ClNO3 — CID 175068387

IUPACN-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide
SMILESCOCO[C@H](CCl)C(C)NC(=O)c1ccccc1
InChIInChI=1S/C13H18ClNO3/c1-10(12(8-14)18-9-17-2)15-13(16)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)/t10?,12-/m1/s1
InChIKeyFPPKUNYDBBQMQN-TVKKRMFBSA-N
MW271.74 g/mol
LogP2.03
Rot. Bonds7

About N-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide

N-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide (PubChem CID 175068387) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is N-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide
PubChem CID175068387
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC NameN-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide
SMILESCOCO[C@H](CCl)C(C)NC(=O)c1ccccc1
InChIInChI=1S/C13H18ClNO3/c1-10(12(8-14)18-9-17-2)15-13(16)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)/t10?,12-/m1/s1
InChIKeyFPPKUNYDBBQMQN-TVKKRMFBSA-N
XLogP2.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1-chloropropan-2-yl)benzamide
CID 3683093
N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 112700980
N-(4-chloro-1-methoxybutan-2-yl)benzamide
CID 106154813
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
N-[(1R)-2-(methoxymethoxy)-1-phenylethyl]benzamide
CID 101131484
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl 3-benzamidobutanoate
CID 10857046
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
CID 68891597
CID 68891597
N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 15430092
N-[(2R)-1-methoxybutan-2-yl]benzamide
CID 40538172

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide?
The IUPAC name of N-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide (CID 175068387) is N-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide.
What is the SMILES notation for N-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide?
The canonical SMILES for N-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide is COCO[C@H](CCl)C(C)NC(=O)c1ccccc1.
What is the InChIKey of N-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide?
The InChIKey is FPPKUNYDBBQMQN-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-10(12(8-14)18-9-17-2)15-13(16)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)/t10?,12-/m1/s1.
What are the key properties of N-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide?
N-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide has a molecular weight of 271.74 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-chloro-3-(methoxymethoxy)butan-2-yl]benzamide is sourced from PubChem (CID 175068387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).