CID 172942326

C15H19BClN2O3 — CID 172942326

IUPAC—
SMILESCC(=O)[C@H](CC/C(CCl)=N/OCc1ccccc1)N[B]C=O
InChIInChI=1S/C15H19BClN2O3/c1-12(21)15(18-16-11-20)8-7-14(9-17)19-22-10-13-5-3-2-4-6-13/h2-6,11,15,18H,7-10H2,1H3/b19-14-/t15-/m0/s1
InChIKeyGYMRDFFGFFHBOK-NOMGLIDZSA-N
MW321.59 g/mol
LogP1.93
Rot. Bonds11

About CID 172942326

CID 172942326 (PubChem CID 172942326) has the molecular formula C15H19BClN2O3 and a molecular weight of 321.59 g/mol.

Molecular Properties

Compound NameCID 172942326
PubChem CID172942326
Molecular FormulaC15H19BClN2O3
Molecular Weight321.59 g/mol
Exact Mass321.12
IUPAC Name—
SMILESCC(=O)[C@H](CC/C(CCl)=N/OCc1ccccc1)N[B]C=O
InChIInChI=1S/C15H19BClN2O3/c1-12(21)15(18-16-11-20)8-7-14(9-17)19-22-10-13-5-3-2-4-6-13/h2-6,11,15,18H,7-10H2,1H3/b19-14-/t15-/m0/s1
InChIKeyGYMRDFFGFFHBOK-NOMGLIDZSA-N
XLogP1.93
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.59
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate
CID 123753179
tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate
CID 126709920
trimethylsilyl (4Z,6E)-4,6-bis(phenylmethoxyimino)heptanoate
CID 91699647
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
(2E)-2-phenylmethoxyiminopropanamide
CID 6108919
methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
CID 10868261
(E)-3-methyl-N-phenylmethoxybutan-2-imine
CID 89386199
(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
benzyl 2-chloro-3-oxobutanoate
CID 10922235

Frequently Asked Questions

What is the IUPAC name of CID 172942326?
The IUPAC name of CID 172942326 (CID 172942326) is not available.
What is the SMILES notation for CID 172942326?
The canonical SMILES for CID 172942326 is CC(=O)[C@H](CC/C(CCl)=N/OCc1ccccc1)N[B]C=O.
What is the InChIKey of CID 172942326?
The InChIKey is GYMRDFFGFFHBOK-NOMGLIDZSA-N. The full InChI is InChI=1S/C15H19BClN2O3/c1-12(21)15(18-16-11-20)8-7-14(9-17)19-22-10-13-5-3-2-4-6-13/h2-6,11,15,18H,7-10H2,1H3/b19-14-/t15-/m0/s1.
What are the key properties of CID 172942326?
CID 172942326 has a molecular weight of 321.59 g/mol, XLogP of 1.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172942326 is sourced from PubChem (CID 172942326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).