tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate

C14H20ClN3O2 — CID 121204853

IUPACtert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccnc(Cl)c2)C1
InChIInChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)17-10-5-7-18(9-10)11-4-6-16-12(15)8-11/h4,6,8,10H,5,7,9H2,1-3H3,(H,17,19)
InChIKeyPXBJVFMKATVSFR-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate (PubChem CID 121204853) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
PubChem CID121204853
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Nametert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccnc(Cl)c2)C1
InChIInChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)17-10-5-7-18(9-10)11-4-6-16-12(15)8-11/h4,6,8,10H,5,7,9H2,1-3H3,(H,17,19)
InChIKeyPXBJVFMKATVSFR-UHFFFAOYSA-N
XLogP2.84
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.84
H-Bond Donors ≤ 51
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-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
(3R)-1-(2-chloro-4-pyridinyl)-N-methylpyrrolidin-3-amine
CID 86652499
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
CID 165075706
tert-butyl N-[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 71634263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate (CID 121204853) is tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccnc(Cl)c2)C1.
What is the InChIKey of tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate?
The InChIKey is PXBJVFMKATVSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)17-10-5-7-18(9-10)11-4-6-16-12(15)8-11/h4,6,8,10H,5,7,9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate has a molecular weight of 297.79 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 121204853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).