tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate

C29H30ClF2NO3 — CID 131740320

IUPACtert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cc(F)cc(F)c2)[C@H](c2ccc(-c3ccccc3CO)cc2Cl)C1
InChIInChI=1S/C29H30ClF2NO3/c1-29(2,3)36-28(35)33-11-10-24(20-12-21(31)15-22(32)13-20)26(16-33)25-9-8-18(14-27(25)30)23-7-5-4-6-19(23)17-34/h4-9,12-15,24,26,34H,10-11,16-17H2,1-3H3/t24-,26+/m0/s1
InChIKeyHCBSPRUCFFBTHF-AZGAKELHSA-N
MW514.01 g/mol
LogP7.29
Rot. Bonds4

About tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate

tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate (PubChem CID 131740320) has the molecular formula C29H30ClF2NO3 and a molecular weight of 514.01 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate
PubChem CID131740320
Molecular FormulaC29H30ClF2NO3
Molecular Weight514.01 g/mol
Exact Mass513.19
IUPAC Nametert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cc(F)cc(F)c2)[C@H](c2ccc(-c3ccccc3CO)cc2Cl)C1
InChIInChI=1S/C29H30ClF2NO3/c1-29(2,3)36-28(35)33-11-10-24(20-12-21(31)15-22(32)13-20)26(16-33)25-9-8-18(14-27(25)30)23-7-5-4-6-19(23)17-34/h4-9,12-15,24,26,34H,10-11,16-17H2,1-3H3/t24-,26+/m0/s1
InChIKeyHCBSPRUCFFBTHF-AZGAKELHSA-N
XLogP7.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.01
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate
CID 18379545
4-(3-Chloro-4-methylphenyl)-1-[4-(4-fluorophenyl)-4-hydroxybut-2-enyl]piperidin-4-ol
CID 53648052
tert-butyl 4-[5-chloro-4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]piperidine-1-carboxylate
CID 57908316
(R)-tert-butyl 3-((R)-(3-chloro-4-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017385
(R)-tert-butyl 3-((R)-(3-chloro-5-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017388
phenylmethyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 59256036
(R)-tert-butyl 3-((3-chloro-2-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 59383063
3-[2-Chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid
CID 66717708
3-[2-Chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid
CID 66724133
4-[4-(3-Chloro-4-fluorophenyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid
CID 67084385
Tert-butyl 3-[(3-chloro-2-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 67190859
tert-butyl 3-[(R)-(3-chloro-2-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 67190860

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate (CID 131740320) is tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2cc(F)cc(F)c2)[C@H](c2ccc(-c3ccccc3CO)cc2Cl)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate?
The InChIKey is HCBSPRUCFFBTHF-AZGAKELHSA-N. The full InChI is InChI=1S/C29H30ClF2NO3/c1-29(2,3)36-28(35)33-11-10-24(20-12-21(31)15-22(32)13-20)26(16-33)25-9-8-18(14-27(25)30)23-7-5-4-6-19(23)17-34/h4-9,12-15,24,26,34H,10-11,16-17H2,1-3H3/t24-,26+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate has a molecular weight of 514.01 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 131740320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).