tert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate

C14H19ClN2O4 — CID 138552470

IUPACtert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)21-13(20)17-11(7-18)8-4-5-10(15)9(6-8)12(16)19/h4-6,11,18H,7H2,1-3H3,(H2,16,19)(H,17,20)/t11-/m1/s1
InChIKeyZBGBREMQBIDFHF-LLVKDONJSA-N
MW314.77 g/mol
LogP2.00
Rot. Bonds4

About tert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 138552470) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate
PubChem CID138552470
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Nametert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)21-13(20)17-11(7-18)8-4-5-10(15)9(6-8)12(16)19/h4-6,11,18H,7H2,1-3H3,(H2,16,19)(H,17,20)/t11-/m1/s1
InChIKeyZBGBREMQBIDFHF-LLVKDONJSA-N
XLogP2.00
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate (CID 138552470) is tert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)c1ccc(Cl)c(C(N)=O)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is ZBGBREMQBIDFHF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-14(2,3)21-13(20)17-11(7-18)8-4-5-10(15)9(6-8)12(16)19/h4-6,11,18H,7H2,1-3H3,(H2,16,19)(H,17,20)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 314.77 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 138552470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).