tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate

C15H21ClN2O3 — CID 51938329

IUPACtert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-9-6-7-12(11(16)8-9)18-13(19)10(2)17-14(20)21-15(3,4)5/h6-8,10H,1-5H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyNJAYROVUADOBIT-JTQLQIEISA-N
MW312.80 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 51938329) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
PubChem CID51938329
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nametert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-9-6-7-12(11(16)8-9)18-13(19)10(2)17-14(20)21-15(3,4)5/h6-8,10H,1-5H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyNJAYROVUADOBIT-JTQLQIEISA-N
XLogP3.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate (CID 51938329) is tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate is Cc1ccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is NJAYROVUADOBIT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-9-6-7-12(11(16)8-9)18-13(19)10(2)17-14(20)21-15(3,4)5/h6-8,10H,1-5H3,(H,17,20)(H,18,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 312.80 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 51938329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).