tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate

C14H19BrClN3O2 — CID 139392588

IUPACtert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(Cl)cncc2Br)C1
InChIInChI=1S/C14H19BrClN3O2/c1-14(2,3)21-13(20)18-9-4-5-19(8-9)12-10(15)6-17-7-11(12)16/h6-7,9H,4-5,8H2,1-3H3,(H,18,20)
InChIKeyLDNVNABPWBECPP-UHFFFAOYSA-N
MW376.68 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate (PubChem CID 139392588) has the molecular formula C14H19BrClN3O2 and a molecular weight of 376.68 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
PubChem CID139392588
Molecular FormulaC14H19BrClN3O2
Molecular Weight376.68 g/mol
Exact Mass375.03
IUPAC Nametert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(Cl)cncc2Br)C1
InChIInChI=1S/C14H19BrClN3O2/c1-14(2,3)21-13(20)18-9-4-5-19(8-9)12-10(15)6-17-7-11(12)16/h6-7,9H,4-5,8H2,1-3H3,(H,18,20)
InChIKeyLDNVNABPWBECPP-UHFFFAOYSA-N
XLogP3.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[1-(3-amino-5-bromo-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 103518427
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 133470611
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate
CID 58972390
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate (CID 139392588) is tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2c(Cl)cncc2Br)C1.
What is the InChIKey of tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate?
The InChIKey is LDNVNABPWBECPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN3O2/c1-14(2,3)21-13(20)18-9-4-5-19(8-9)12-10(15)6-17-7-11(12)16/h6-7,9H,4-5,8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate has a molecular weight of 376.68 g/mol, XLogP of 3.60, 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-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 139392588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).