lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate

C20H23ClLiNO2 — CID 134959169

IUPAClithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[CH-]c1ccccc1Cl)Cc1ccccc1.[Li+]
InChIInChI=1S/C20H23ClNO2.Li/c1-20(2,3)24-19(23)22(15-16-9-5-4-6-10-16)14-13-17-11-7-8-12-18(17)21;/h4-13H,14-15H2,1-3H3;/q-1;+1
InChIKeyZXIVFUVZFUVFCJ-UHFFFAOYSA-N
MW351.80 g/mol
LogP2.33
Rot. Bonds5

About lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate

lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate (PubChem CID 134959169) has the molecular formula C20H23ClLiNO2 and a molecular weight of 351.80 g/mol. Its IUPAC name is lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Namelithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate
PubChem CID134959169
Molecular FormulaC20H23ClLiNO2
Molecular Weight351.80 g/mol
Exact Mass351.16
IUPAC Namelithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[CH-]c1ccccc1Cl)Cc1ccccc1.[Li+]
InChIInChI=1S/C20H23ClNO2.Li/c1-20(2,3)24-19(23)22(15-16-9-5-4-6-10-16)14-13-17-11-7-8-12-18(17)21;/h4-13H,14-15H2,1-3H3;/q-1;+1
InChIKeyZXIVFUVZFUVFCJ-UHFFFAOYSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate?
The IUPAC name of lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate (CID 134959169) is lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate?
The canonical SMILES for lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N(C[CH-]c1ccccc1Cl)Cc1ccccc1.[Li+].
What is the InChIKey of lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate?
The InChIKey is ZXIVFUVZFUVFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClNO2.Li/c1-20(2,3)24-19(23)22(15-16-9-5-4-6-10-16)14-13-17-11-7-8-12-18(17)21;/h4-13H,14-15H2,1-3H3;/q-1;+1.
What are the key properties of lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate?
lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate has a molecular weight of 351.80 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 134959169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).