CID 59815784

C11H15BN2O2 — CID 59815784

IUPAC—
SMILES[B]C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN
InChIInChI=1S/C11H15BN2O2/c12-11(16)14-9(10(15)7-13)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)/t9-,10+/m0/s1
InChIKeyWJNIAVJRXNIDDL-VHSXEESVSA-N
MW218.07 g/mol
LogP-0.20
Rot. Bonds5

About CID 59815784

CID 59815784 (PubChem CID 59815784) has the molecular formula C11H15BN2O2 and a molecular weight of 218.07 g/mol.

Molecular Properties

Compound NameCID 59815784
PubChem CID59815784
Molecular FormulaC11H15BN2O2
Molecular Weight218.07 g/mol
Exact Mass218.12
IUPAC Name—
SMILES[B]C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN
InChIInChI=1S/C11H15BN2O2/c12-11(16)14-9(10(15)7-13)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)/t9-,10+/m0/s1
InChIKeyWJNIAVJRXNIDDL-VHSXEESVSA-N
XLogP-0.20
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.07
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[(2S,3R)-3,4-dihydroxy-1-phenylbutan-2-yl]benzamide
CID 15293513
[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
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(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
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ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 57086761
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 69315949
methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
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(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69072488

Frequently Asked Questions

What is the IUPAC name of CID 59815784?
The IUPAC name of CID 59815784 (CID 59815784) is not available.
What is the SMILES notation for CID 59815784?
The canonical SMILES for CID 59815784 is [B]C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN.
What is the InChIKey of CID 59815784?
The InChIKey is WJNIAVJRXNIDDL-VHSXEESVSA-N. The full InChI is InChI=1S/C11H15BN2O2/c12-11(16)14-9(10(15)7-13)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)/t9-,10+/m0/s1.
What are the key properties of CID 59815784?
CID 59815784 has a molecular weight of 218.07 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59815784 is sourced from PubChem (CID 59815784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).