tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate

C15H21Cl2N3O2 — CID 90765930

IUPACtert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCN1c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2N3O2/c1-15(2,3)22-14(21)19(4)12-6-5-7-20(12)10-8-11(16)13(17)18-9-10/h8-9,12H,5-7H2,1-4H3
InChIKeyGZXBSYNHFWMJTK-UHFFFAOYSA-N
MW346.26 g/mol
LogP4.18
Rot. Bonds2

About tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate

tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate (PubChem CID 90765930) has the molecular formula C15H21Cl2N3O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate
PubChem CID90765930
Molecular FormulaC15H21Cl2N3O2
Molecular Weight346.26 g/mol
Exact Mass345.10
IUPAC Nametert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCN1c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2N3O2/c1-15(2,3)22-14(21)19(4)12-6-5-7-20(12)10-8-11(16)13(17)18-9-10/h8-9,12H,5-7H2,1-4H3
InChIKeyGZXBSYNHFWMJTK-UHFFFAOYSA-N
XLogP4.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-(1-pyridin-3-ylpiperidin-2-yl)carbamate
CID 69206152
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
1-(5,6-dichloro-3-pyridinyl)-N-methylpiperidin-2-amine
CID 87779255
tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate
CID 97166802
tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate
CID 87322379
tert-butyl N-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 140914655
tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate
CID 86634701
tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate
CID 16658180
tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 123842349
tert-butyl N-methyl-N-[(3R)-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]carbamate
CID 168978264
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 64606663
tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate (CID 90765930) is tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCCN1c1cnc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate?
The InChIKey is GZXBSYNHFWMJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O2/c1-15(2,3)22-14(21)19(4)12-6-5-7-20(12)10-8-11(16)13(17)18-9-10/h8-9,12H,5-7H2,1-4H3.
What are the key properties of tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate?
tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate has a molecular weight of 346.26 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90765930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).