3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine

C40H62BrN9O4 — CID 167639435

IUPAC3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
SMILESBrc1cccnc1.CC(C)(C)OC(=O)NC1CCCN(c2cccnc2)C1.CC(C)(C)OC(=O)NC1CCCNC1.NC1CCCN(c2cccnc2)C1
InChIInChI=1S/C15H23N3O2.C10H15N3.C10H20N2O2.C5H4BrN/c1-15(2,3)20-14(19)17-12-6-5-9-18(11-12)13-7-4-8-16-10-13;11-9-3-2-6-13(8-9)10-4-1-5-12-7-10;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;6-5-2-1-3-7-4-5/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,17,19);1,4-5,7,9H,2-3,6,8,11H2;8,11H,4-7H2,1-3H3,(H,12,13);1-4H
InChIKeyOYKNCJCLSBLMKS-UHFFFAOYSA-N
MW812.90 g/mol
LogP6.69
Rot. Bonds4

About 3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine

3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine (PubChem CID 167639435) has the molecular formula C40H62BrN9O4 and a molecular weight of 812.90 g/mol. Its IUPAC name is 3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine.

Molecular Properties

Compound Name3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
PubChem CID167639435
Molecular FormulaC40H62BrN9O4
Molecular Weight812.90 g/mol
Exact Mass811.41
IUPAC Name3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
SMILESBrc1cccnc1.CC(C)(C)OC(=O)NC1CCCN(c2cccnc2)C1.CC(C)(C)OC(=O)NC1CCCNC1.NC1CCCN(c2cccnc2)C1
InChIInChI=1S/C15H23N3O2.C10H15N3.C10H20N2O2.C5H4BrN/c1-15(2,3)20-14(19)17-12-6-5-9-18(11-12)13-7-4-8-16-10-13;11-9-3-2-6-13(8-9)10-4-1-5-12-7-10;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;6-5-2-1-3-7-4-5/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,17,19);1,4-5,7,9H,2-3,6,8,11H2;8,11H,4-7H2,1-3H3,(H,12,13);1-4H
InChIKeyOYKNCJCLSBLMKS-UHFFFAOYSA-N
XLogP6.69
TPSA159.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.90
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 87692529
tert-butyl N-[(3S,5S)-5-fluoro-1-pyridin-3-ylpiperidin-3-yl]carbamate;(3S,5S)-5-fluoro-1-pyridin-3-ylpiperidin-3-amine;2,2,2-trifluoroacetic acid
CID 156473730
5-Bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
CID 158058704
3-Bromo-5-methylpyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 158092532
3-Bromo-5-iodopyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;methane;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 158777105
3-Bromo-5-iodopyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;methane;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 159463288
3-Bromo-5-iodopyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 160276551
tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 163527441
tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate
CID 163848709
tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)prop-1-enylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate
CID 173514083
tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate
CID 176517870
Tert-butyl 1-(5-bromopyridin-3-yl)piperidin-4-ylcarbamate
CID 67606621

Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine?
The IUPAC name of 3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine (CID 167639435) is 3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine.
What is the SMILES notation for 3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine?
The canonical SMILES for 3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine is Brc1cccnc1.CC(C)(C)OC(=O)NC1CCCN(c2cccnc2)C1.CC(C)(C)OC(=O)NC1CCCNC1.NC1CCCN(c2cccnc2)C1.
What is the InChIKey of 3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine?
The InChIKey is OYKNCJCLSBLMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.C10H15N3.C10H20N2O2.C5H4BrN/c1-15(2,3)20-14(19)17-12-6-5-9-18(11-12)13-7-4-8-16-10-13;11-9-3-2-6-13(8-9)10-4-1-5-12-7-10;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;6-5-2-1-3-7-4-5/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,17,19);1,4-5,7,9H,2-3,6,8,11H2;8,11H,4-7H2,1-3H3,(H,12,13);1-4H.
What are the key properties of 3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine?
3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine has a molecular weight of 812.90 g/mol, XLogP of 6.69, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine is sourced from PubChem (CID 167639435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).