CID 71045122

C15H24BN2O3 — CID 71045122

IUPAC—
SMILESCO[B]NC(C)(C)[C@H](N[C@@H](C)c1ccccc1)C(=O)OC
InChIInChI=1S/C15H24BN2O3/c1-11(12-9-7-6-8-10-12)17-13(14(19)20-4)15(2,3)18-16-21-5/h6-11,13,17-18H,1-5H3/t11-,13+/m0/s1
InChIKeyMJFQLUMDNWXOOQ-WCQYABFASA-N
MW291.18 g/mol
LogP1.43
Rot. Bonds8

About CID 71045122

CID 71045122 (PubChem CID 71045122) has the molecular formula C15H24BN2O3 and a molecular weight of 291.18 g/mol.

Molecular Properties

Compound NameCID 71045122
PubChem CID71045122
Molecular FormulaC15H24BN2O3
Molecular Weight291.18 g/mol
Exact Mass291.19
IUPAC Name—
SMILESCO[B]NC(C)(C)[C@H](N[C@@H](C)c1ccccc1)C(=O)OC
InChIInChI=1S/C15H24BN2O3/c1-11(12-9-7-6-8-10-12)17-13(14(19)20-4)15(2,3)18-16-21-5/h6-11,13,17-18H,1-5H3/t11-,13+/m0/s1
InChIKeyMJFQLUMDNWXOOQ-WCQYABFASA-N
XLogP1.43
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
methyl 2-hydroxy-2-[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]acetate
CID 139837903
methyl (2R,3R)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate
CID 10809857
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153
methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate
CID 43786798
4-methoxy-4-methyl-N-[(1S)-1-phenylethyl]pentan-2-amine
CID 81351575
3-amino-2,2,3-trimethyl-N-(1-phenylethyl)butanamide
CID 65264623
methyl 2-(tert-butylcarbamoylamino)-2-phenylacetate
CID 62115093
(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
CID 163478461
methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate
CID 12019148
1-N'-tert-butyl-1-N-[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070986

Frequently Asked Questions

What is the IUPAC name of CID 71045122?
The IUPAC name of CID 71045122 (CID 71045122) is not available.
What is the SMILES notation for CID 71045122?
The canonical SMILES for CID 71045122 is CO[B]NC(C)(C)[C@H](N[C@@H](C)c1ccccc1)C(=O)OC.
What is the InChIKey of CID 71045122?
The InChIKey is MJFQLUMDNWXOOQ-WCQYABFASA-N. The full InChI is InChI=1S/C15H24BN2O3/c1-11(12-9-7-6-8-10-12)17-13(14(19)20-4)15(2,3)18-16-21-5/h6-11,13,17-18H,1-5H3/t11-,13+/m0/s1.
What are the key properties of CID 71045122?
CID 71045122 has a molecular weight of 291.18 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71045122 is sourced from PubChem (CID 71045122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).