tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

C25H30ClFN2O3 — CID 91010527

IUPACtert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCc1cc(F)ccc1[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClFN2O3/c1-16-14-19(27)10-11-20(16)21-15-29(24(31)32-25(2,3)4)13-12-22(21)28(5)23(30)17-6-8-18(26)9-7-17/h6-11,14,21-22H,12-13,15H2,1-5H3/t21-,22+/m0/s1
InChIKeyTTZHCJFJEGKWBR-FCHUYYIVSA-N
MW460.98 g/mol
LogP5.65
Rot. Bonds3

About tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate (PubChem CID 91010527) has the molecular formula C25H30ClFN2O3 and a molecular weight of 460.98 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
PubChem CID91010527
Molecular FormulaC25H30ClFN2O3
Molecular Weight460.98 g/mol
Exact Mass460.19
IUPAC Nametert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCc1cc(F)ccc1[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClFN2O3/c1-16-14-19(27)10-11-20(16)21-15-29(24(31)32-25(2,3)4)13-12-22(21)28(5)23(30)17-6-8-18(26)9-7-17/h6-11,14,21-22H,12-13,15H2,1-5H3/t21-,22+/m0/s1
InChIKeyTTZHCJFJEGKWBR-FCHUYYIVSA-N
XLogP5.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 68939101
tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate
CID 91390539
tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 58990691
tert-butyl (3R,4R)-4-[[4-chloro-3-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 91488940
tert-butyl (3S,4S)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990725
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990730
4-chloro-N-[(3R,4R)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N-methylbenzamide;hydrochloride
CID 68930315
tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate
CID 86631352
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91064698
tert-butyl (3S,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91423345
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate (CID 91010527) is tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate is Cc1cc(F)ccc1[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The InChIKey is TTZHCJFJEGKWBR-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H30ClFN2O3/c1-16-14-19(27)10-11-20(16)21-15-29(24(31)32-25(2,3)4)13-12-22(21)28(5)23(30)17-6-8-18(26)9-7-17/h6-11,14,21-22H,12-13,15H2,1-5H3/t21-,22+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate has a molecular weight of 460.98 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 91010527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).