tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate

C22H31FN2O3 — CID 176582506

IUPACtert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1cc(C2CCCN(C(=O)CN(C(=O)OC(C)(C)C)C3CC3)C2)ccc1F
InChIInChI=1S/C22H31FN2O3/c1-15-12-16(7-10-19(15)23)17-6-5-11-24(13-17)20(26)14-25(18-8-9-18)21(27)28-22(2,3)4/h7,10,12,17-18H,5-6,8-9,11,13-14H2,1-4H3
InChIKeyZHMGRRPFIGFISE-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 176582506) has the molecular formula C22H31FN2O3 and a molecular weight of 390.50 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID176582506
Molecular FormulaC22H31FN2O3
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1cc(C2CCCN(C(=O)CN(C(=O)OC(C)(C)C)C3CC3)C2)ccc1F
InChIInChI=1S/C22H31FN2O3/c1-15-12-16(7-10-19(15)23)17-6-5-11-24(13-17)20(26)14-25(18-8-9-18)21(27)28-22(2,3)4/h7,10,12,17-18H,5-6,8-9,11,13-14H2,1-4H3
InChIKeyZHMGRRPFIGFISE-UHFFFAOYSA-N
XLogP4.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 176577524
ethyl 2-[4-[[4-[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
CID 176577232
3-(4-fluoro-3-methylphenyl)pyrrolidine-1-carboxylic acid
CID 175474650
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
1-[3-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 166143876
1-[3-(3,4-dimethylphenyl)piperidin-1-yl]ethanone
CID 166143852
tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 66566243
4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid
CID 72876996
tert-butyl N-[1-(2-aminoacetyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566208
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate
CID 169498705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate (CID 176582506) is tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate is Cc1cc(C2CCCN(C(=O)CN(C(=O)OC(C)(C)C)C3CC3)C2)ccc1F.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is ZHMGRRPFIGFISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O3/c1-15-12-16(7-10-19(15)23)17-6-5-11-24(13-17)20(26)14-25(18-8-9-18)21(27)28-22(2,3)4/h7,10,12,17-18H,5-6,8-9,11,13-14H2,1-4H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 390.50 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 176582506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).