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

C14H19Cl2N3O4S — CID 123962338

IUPACtert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(Cl)nc2Cl)C1
InChIInChI=1S/C14H19Cl2N3O4S/c1-14(2,3)23-13(20)17-9-6-7-19(8-9)24(21,22)10-4-5-11(15)18-12(10)16/h4-5,9H,6-8H2,1-3H3,(H,17,20)
InChIKeyJCKVWHRFINENAH-UHFFFAOYSA-N
MW396.30 g/mol
LogP2.68
Rot. Bonds3

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

tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate (PubChem CID 123962338) has the molecular formula C14H19Cl2N3O4S and a molecular weight of 396.30 g/mol. Its IUPAC name is tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
PubChem CID123962338
Molecular FormulaC14H19Cl2N3O4S
Molecular Weight396.30 g/mol
Exact Mass395.05
IUPAC Nametert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(Cl)nc2Cl)C1
InChIInChI=1S/C14H19Cl2N3O4S/c1-14(2,3)23-13(20)17-9-6-7-19(8-9)24(21,22)10-4-5-11(15)18-12(10)16/h4-5,9H,6-8H2,1-3H3,(H,17,20)
InChIKeyJCKVWHRFINENAH-UHFFFAOYSA-N
XLogP2.68
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 86627809
tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 90892616
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate
CID 102557831
tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67242852
tert-butyl N-[(3S)-1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 155425073
tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 166174761
tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate
CID 97007657
tert-butyl N-[2-[[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243828
tert-butyl N-[2-[[1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243830
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate (CID 123962338) is tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(Cl)nc2Cl)C1.
What is the InChIKey of tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is JCKVWHRFINENAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O4S/c1-14(2,3)23-13(20)17-9-6-7-19(8-9)24(21,22)10-4-5-11(15)18-12(10)16/h4-5,9H,6-8H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 396.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123962338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).