tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate

C20H29ClN4O3 — CID 133293163

IUPACtert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(C(=O)N3CCCCC3)cc2Cl)C1
InChIInChI=1S/C20H29ClN4O3/c1-20(2,3)28-19(27)23-15-7-10-25(13-15)17-16(21)11-14(12-22-17)18(26)24-8-5-4-6-9-24/h11-12,15H,4-10,13H2,1-3H3,(H,23,27)
InChIKeyGNEGIGKKVFLLAF-UHFFFAOYSA-N
MW408.93 g/mol
LogP3.46
Rot. Bonds3

About tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 133293163) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
PubChem CID133293163
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Nametert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(C(=O)N3CCCCC3)cc2Cl)C1
InChIInChI=1S/C20H29ClN4O3/c1-20(2,3)28-19(27)23-15-7-10-25(13-15)17-16(21)11-14(12-22-17)18(26)24-8-5-4-6-9-24/h11-12,15H,4-10,13H2,1-3H3,(H,23,27)
InChIKeyGNEGIGKKVFLLAF-UHFFFAOYSA-N
XLogP3.46
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
CID 166934663
tert-butyl N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]carbamate
CID 69116044
[5-chloro-6-(4-ethoxypiperidin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133271248
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133472766
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 139392588
[6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone
CID 133322869
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[(3R)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 125461656

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate (CID 133293163) is tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ncc(C(=O)N3CCCCC3)cc2Cl)C1.
What is the InChIKey of tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The InChIKey is GNEGIGKKVFLLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O3/c1-20(2,3)28-19(27)23-15-7-10-25(13-15)17-16(21)11-14(12-22-17)18(26)24-8-5-4-6-9-24/h11-12,15H,4-10,13H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 408.93 g/mol, XLogP of 3.46, 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-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 133293163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).