tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate

C14H19ClN2O2 — CID 171624143

IUPACtert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C)CCc2ccc(Cl)nc21
InChIInChI=1S/C14H19ClN2O2/c1-13(2,3)19-12(18)17-14(4)8-7-9-5-6-10(15)16-11(9)14/h5-6H,7-8H2,1-4H3,(H,17,18)
InChIKeyITBNRKNDTSXZFL-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.42
Rot. Bonds1

About tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate

tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate (PubChem CID 171624143) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate
PubChem CID171624143
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nametert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C)CCc2ccc(Cl)nc21
InChIInChI=1S/C14H19ClN2O2/c1-13(2,3)19-12(18)17-14(4)8-7-9-5-6-10(15)16-11(9)14/h5-6H,7-8H2,1-4H3,(H,17,18)
InChIKeyITBNRKNDTSXZFL-UHFFFAOYSA-N
XLogP3.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-amino-1-methyl-2,3-dihydroinden-1-yl)carbamate
CID 177368501
2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydrocyclopenta[b]pyridine-7-carboxylic acid
CID 118482775
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl N-[1-(4-chloro-3-pyridinyl)cyclopropyl]carbamate
CID 129242449
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 2733195
tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate
CID 122501479
tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate
CID 177204659
methyl N-(1-methyl-2,3-dihydroinden-1-yl)carbamate
CID 145156027
tert-butyl N-[2-[(7,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-2-yl)amino]ethyl]carbamate
CID 103278718
tert-butyl N-[(3R)-3-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 118542732
2-chloro-8-methyl-6,7-dihydro-5H-quinolin-8-ol
CID 118664076
tert-butyl N-(1-carbamoyl-2,3-dihydroinden-1-yl)carbamate
CID 91387270

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate?
The IUPAC name of tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate (CID 171624143) is tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate is CC(C)(C)OC(=O)NC1(C)CCc2ccc(Cl)nc21.
What is the InChIKey of tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate?
The InChIKey is ITBNRKNDTSXZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-13(2,3)19-12(18)17-14(4)8-7-9-5-6-10(15)16-11(9)14/h5-6H,7-8H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate?
tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate has a molecular weight of 282.77 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate is sourced from PubChem (CID 171624143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).