tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate

C13H18ClNO2 — CID 81353770

IUPACtert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyNBFRMTKTEXGUEO-VIFPVBQESA-N
MW255.75 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate (PubChem CID 81353770) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
PubChem CID81353770
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Nametert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyNBFRMTKTEXGUEO-VIFPVBQESA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
CID 89479163
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate
CID 59861757
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate (CID 81353770) is tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate?
The InChIKey is NBFRMTKTEXGUEO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate has a molecular weight of 255.75 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 81353770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).