CID 174619191

C12H21BNO4 — CID 174619191

IUPAC—
SMILESCC(C)(C)OC(=O)NC[B]c1ccccc1.O.O
InChIInChI=1S/C12H17BNO2.2H2O/c1-12(2,3)16-11(15)14-9-13-10-7-5-4-6-8-10;;/h4-8H,9H2,1-3H3,(H,14,15);2*1H2
InChIKeyGDDLLBUYTAIYMV-UHFFFAOYSA-N
MW254.12 g/mol
LogP-0.15
Rot. Bonds3

About CID 174619191

CID 174619191 (PubChem CID 174619191) has the molecular formula C12H21BNO4 and a molecular weight of 254.12 g/mol.

Molecular Properties

Compound NameCID 174619191
PubChem CID174619191
Molecular FormulaC12H21BNO4
Molecular Weight254.12 g/mol
Exact Mass254.16
IUPAC Name—
SMILESCC(C)(C)OC(=O)NC[B]c1ccccc1.O.O
InChIInChI=1S/C12H17BNO2.2H2O/c1-12(2,3)16-11(15)14-9-13-10-7-5-4-6-8-10;;/h4-8H,9H2,1-3H3,(H,14,15);2*1H2
InChIKeyGDDLLBUYTAIYMV-UHFFFAOYSA-N
XLogP-0.15
TPSA101.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 174619191 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(anilinomethyl)carbamate
CID 87555144
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoic acid
CID 121366415
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl N-[3-(2-phenylanilino)propyl]carbamate
CID 113269142
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
CID 167260960
tert-butyl N-[2-(diphenylphosphorylamino)ethyl]carbamate
CID 98469800

Frequently Asked Questions

What is the IUPAC name of CID 174619191?
The IUPAC name of CID 174619191 (CID 174619191) is not available.
What is the SMILES notation for CID 174619191?
The canonical SMILES for CID 174619191 is CC(C)(C)OC(=O)NC[B]c1ccccc1.O.O.
What is the InChIKey of CID 174619191?
The InChIKey is GDDLLBUYTAIYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BNO2.2H2O/c1-12(2,3)16-11(15)14-9-13-10-7-5-4-6-8-10;;/h4-8H,9H2,1-3H3,(H,14,15);2*1H2.
What are the key properties of CID 174619191?
CID 174619191 has a molecular weight of 254.12 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174619191 is sourced from PubChem (CID 174619191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).