tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate

C12H17ClN2O2 — CID 141078611

IUPACtert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cnccc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)15-7-4-9-8-14-6-5-10(9)13/h5-6,8H,4,7H2,1-3H3,(H,15,16)
InChIKeyNKZJWPCGSLZSKG-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate

tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate (PubChem CID 141078611) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
PubChem CID141078611
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Nametert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cnccc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)15-7-4-9-8-14-6-5-10(9)13/h5-6,8H,4,7H2,1-3H3,(H,15,16)
InChIKeyNKZJWPCGSLZSKG-UHFFFAOYSA-N
XLogP2.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
tert-butyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884316
tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate
CID 170489916
tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate
CID 106508919
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid
CID 114518113
tert-butyl N-[3-(2-fluoroethyl)-4-pyridinyl]carbamate
CID 86706800
tert-butyl N-[2-methyl-2-[(4-methyl-3-pyridinyl)methylamino]propyl]carbamate
CID 107249231
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-[1-(4-chloro-3-pyridinyl)cyclopropyl]carbamate
CID 129242449
tert-butyl N-[[2-[(4-chloro-3-pyridinyl)amino]cyclopentyl]methyl]carbamate
CID 103910163
tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate
CID 104952077

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate (CID 141078611) is tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cnccc1Cl.
What is the InChIKey of tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate?
The InChIKey is NKZJWPCGSLZSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)15-7-4-9-8-14-6-5-10(9)13/h5-6,8H,4,7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate?
tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate has a molecular weight of 256.73 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate is sourced from PubChem (CID 141078611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).