lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate

C13H14LiNO2 — CID 87939839

IUPAClithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
SMILES[C-]#CC(C)(C)NC(=O)OCc1ccccc1.[Li+]
InChIInChI=1S/C13H14NO2.Li/c1-4-13(2,3)14-12(15)16-10-11-8-6-5-7-9-11;/h5-9H,10H2,2-3H3,(H,14,15);/q-1;+1
InChIKeySBBHVWNXASPVMN-UHFFFAOYSA-N
MW223.20 g/mol
LogP-0.71
Rot. Bonds3

About lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate

lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate (PubChem CID 87939839) has the molecular formula C13H14LiNO2 and a molecular weight of 223.20 g/mol. Its IUPAC name is lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate.

Molecular Properties

Compound Namelithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
PubChem CID87939839
Molecular FormulaC13H14LiNO2
Molecular Weight223.20 g/mol
Exact Mass223.12
IUPAC Namelithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
SMILES[C-]#CC(C)(C)NC(=O)OCc1ccccc1.[Li+]
InChIInChI=1S/C13H14NO2.Li/c1-4-13(2,3)14-12(15)16-10-11-8-6-5-7-9-11;/h5-9H,10H2,2-3H3,(H,14,15);/q-1;+1
InChIKeySBBHVWNXASPVMN-UHFFFAOYSA-N
XLogP-0.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate 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

benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid
CID 68666360
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
CID 86743096
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 101462496
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
CID 170047674
tert-butyl 2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 5256418
methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 100978063

Frequently Asked Questions

What is the IUPAC name of lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate?
The IUPAC name of lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate (CID 87939839) is lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate.
What is the SMILES notation for lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate?
The canonical SMILES for lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate is [C-]#CC(C)(C)NC(=O)OCc1ccccc1.[Li+].
What is the InChIKey of lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate?
The InChIKey is SBBHVWNXASPVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NO2.Li/c1-4-13(2,3)14-12(15)16-10-11-8-6-5-7-9-11;/h5-9H,10H2,2-3H3,(H,14,15);/q-1;+1.
What are the key properties of lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate?
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate has a molecular weight of 223.20 g/mol, XLogP of -0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate is sourced from PubChem (CID 87939839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).