tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate

C13H17ClN2O2 — CID 171497546

IUPACtert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccncc1C1(Cl)CC1
InChIInChI=1S/C13H17ClN2O2/c1-12(2,3)18-11(17)16-10-4-7-15-8-9(10)13(14)5-6-13/h4,7-8H,5-6H2,1-3H3,(H,15,16,17)
InChIKeyAZTMFVGSRBPCMD-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate

tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate (PubChem CID 171497546) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate
PubChem CID171497546
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Nametert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccncc1C1(Cl)CC1
InChIInChI=1S/C13H17ClN2O2/c1-12(2,3)18-11(17)16-10-4-7-15-8-9(10)13(14)5-6-13/h4,7-8H,5-6H2,1-3H3,(H,15,16,17)
InChIKeyAZTMFVGSRBPCMD-UHFFFAOYSA-N
XLogP3.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione
CID 178181740
tert-butyl N-(3-tert-butyl-4-pyridinyl)carbamate
CID 19871466
tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate
CID 58835250
tert-butyl N-[1-(4-chloro-3-pyridinyl)cyclopropyl]carbamate
CID 129242449
tert-butyl N-[3-(2-fluoroethyl)-4-pyridinyl]carbamate
CID 86706800
tert-butyl N-[4-(6-chloropyridazin-3-yl)-3-pyridinyl]carbamate
CID 177188563
tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate
CID 175590738
tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate
CID 170730754
tert-butyl N-[3-[(4-methoxybenzoyl)amino]-4-pyridinyl]carbamate
CID 12069537
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate
CID 68898452
tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate
CID 86603563
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate (CID 171497546) is tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccncc1C1(Cl)CC1.
What is the InChIKey of tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate?
The InChIKey is AZTMFVGSRBPCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-12(2,3)18-11(17)16-10-4-7-15-8-9(10)13(14)5-6-13/h4,7-8H,5-6H2,1-3H3,(H,15,16,17).
What are the key properties of tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate?
tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate has a molecular weight of 268.74 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate is sourced from PubChem (CID 171497546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).