tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate

C19H29FN2O2 — CID 113254137

IUPACtert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate
SMILESCc1cc(F)ccc1CCNC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H29FN2O2/c1-14-12-16(20)8-7-15(14)9-10-21-17-6-5-11-22(13-17)18(23)24-19(2,3)4/h7-8,12,17,21H,5-6,9-11,13H2,1-4H3
InChIKeyXHMFOWIAPUOMRM-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate

tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate (PubChem CID 113254137) has the molecular formula C19H29FN2O2 and a molecular weight of 336.45 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate
PubChem CID113254137
Molecular FormulaC19H29FN2O2
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Nametert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate
SMILESCc1cc(F)ccc1CCNC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H29FN2O2/c1-14-12-16(20)8-7-15(14)9-10-21-17-6-5-11-22(13-17)18(23)24-19(2,3)4/h7-8,12,17,21H,5-6,9-11,13H2,1-4H3
InChIKeyXHMFOWIAPUOMRM-UHFFFAOYSA-N
XLogP3.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

{4-Oxo-4-[4-(3-phenyl-propyl)-piperazin-1-yl]-butyl}-carbamic acid tert-butyl ester
CID 10691769
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
{2-Oxo-2-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethyl}-carbamic acid tert-butyl ester
CID 10784820
(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
{3-Oxo-3-[4-(3-phenyl-propyl)-piperazin-1-yl]-propyl}-carbamic acid tert-butyl ester
CID 10571528
[2-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404577
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate
CID 53316899
Tert-butyl 4-(1-(2-(3-fluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53317210
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
CID 53318204
Tert-butyl 4-(1-(2-(2-fluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53318501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate (CID 113254137) is tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate is Cc1cc(F)ccc1CCNC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate?
The InChIKey is XHMFOWIAPUOMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O2/c1-14-12-16(20)8-7-15(14)9-10-21-17-6-5-11-22(13-17)18(23)24-19(2,3)4/h7-8,12,17,21H,5-6,9-11,13H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate?
tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate has a molecular weight of 336.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 113254137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).