tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate

C20H27N3O2 — CID 86593668

IUPACtert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNc1ccc2ccccc2n1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)25-19(24)23-13-7-6-9-16(23)14-21-18-12-11-15-8-4-5-10-17(15)22-18/h4-5,8,10-12,16H,6-7,9,13-14H2,1-3H3,(H,21,22)
InChIKeyKGROQTTZOZMKAK-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.44
Rot. Bonds3

About tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate

tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 86593668) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID86593668
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Nametert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNc1ccc2ccccc2n1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)25-19(24)23-13-7-6-9-16(23)14-21-18-12-11-15-8-4-5-10-17(15)22-18/h4-5,8,10-12,16H,6-7,9,13-14H2,1-3H3,(H,21,22)
InChIKeyKGROQTTZOZMKAK-UHFFFAOYSA-N
XLogP4.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95257239
tert-butyl 2-[[(3-chloroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631697
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
tert-butyl (2R)-2-[[(6-methylpyridazin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176543
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl 2-[[(4-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71634391
tert-butyl 2-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 71634609
tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 91203490
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 57355399
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate (CID 86593668) is tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNc1ccc2ccccc2n1.
What is the InChIKey of tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is KGROQTTZOZMKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2,3)25-19(24)23-13-7-6-9-16(23)14-21-18-12-11-15-8-4-5-10-17(15)22-18/h4-5,8,10-12,16H,6-7,9,13-14H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86593668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).