tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate

C25H30Cl2N2O4 — CID 86631352

IUPACtert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate
SMILESCOc1ccc(C(=O)N(C)[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H30Cl2N2O4/c1-25(2,3)33-24(31)29-13-12-22(19(15-29)17-8-11-20(26)21(27)14-17)28(4)23(30)16-6-9-18(32-5)10-7-16/h6-11,14,19,22H,12-13,15H2,1-5H3/t19-,22+/m0/s1
InChIKeyMMSNITVKQHCKLG-SIKLNZKXSA-N
MW493.43 g/mol
LogP5.87
Rot. Bonds4

About tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate (PubChem CID 86631352) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate
PubChem CID86631352
Molecular FormulaC25H30Cl2N2O4
Molecular Weight493.43 g/mol
Exact Mass492.16
IUPAC Nametert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate
SMILESCOc1ccc(C(=O)N(C)[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H30Cl2N2O4/c1-25(2,3)33-24(31)29-13-12-22(19(15-29)17-8-11-20(26)21(27)14-17)28(4)23(30)16-6-9-18(32-5)10-7-16/h6-11,14,19,22H,12-13,15H2,1-5H3/t19-,22+/m0/s1
InChIKeyMMSNITVKQHCKLG-SIKLNZKXSA-N
XLogP5.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

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
N-[(4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-methoxy-N-methylbenzamide
CID 71699788
tert-butyl 4-[4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 87627477
tert-butyl (3R,4R)-4-[[4-chloro-3-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 91488940
tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate
CID 91390539
N-[3-(3,4-dichlorophenyl)piperidin-4-yl]-4-methoxy-N-methylbenzamide
CID 68934060
tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate
CID 68932315
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 91010527
(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87628538
N-[(3R,4R)-1-(1-acetyl-3-methylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
CID 68932516

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate (CID 86631352) is tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate is COc1ccc(C(=O)N(C)[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate?
The InChIKey is MMSNITVKQHCKLG-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4/c1-25(2,3)33-24(31)29-13-12-22(19(15-29)17-8-11-20(26)21(27)14-17)28(4)23(30)16-6-9-18(32-5)10-7-16/h6-11,14,19,22H,12-13,15H2,1-5H3/t19-,22+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate has a molecular weight of 493.43 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 86631352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).