tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate

C31H41FN2O5 — CID 68854741

IUPACtert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
SMILESCc1ccc(COc2ccc(C(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C3(O)CCCCC3)cc2F)cc1
InChIInChI=1S/C31H41FN2O5/c1-22-8-10-23(11-9-22)21-38-26-13-12-24(20-25(26)32)27(31(37)14-6-5-7-15-31)28(35)33-16-18-34(19-17-33)29(36)39-30(2,3)4/h8-13,20,27,37H,5-7,14-19,21H2,1-4H3
InChIKeySMPSXLKCDBIYFK-UHFFFAOYSA-N
MW540.68 g/mol
LogP5.57
Rot. Bonds6

About tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate (PubChem CID 68854741) has the molecular formula C31H41FN2O5 and a molecular weight of 540.68 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
PubChem CID68854741
Molecular FormulaC31H41FN2O5
Molecular Weight540.68 g/mol
Exact Mass540.30
IUPAC Nametert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
SMILESCc1ccc(COc2ccc(C(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C3(O)CCCCC3)cc2F)cc1
InChIInChI=1S/C31H41FN2O5/c1-22-8-10-23(11-9-22)21-38-26-13-12-24(20-25(26)32)27(31(37)14-6-5-7-15-31)28(35)33-16-18-34(19-17-33)29(36)39-30(2,3)4/h8-13,20,27,37H,5-7,14-19,21H2,1-4H3
InChIKeySMPSXLKCDBIYFK-UHFFFAOYSA-N
XLogP5.57
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68855864
tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68861742
tert-butyl 4-[2-(4-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68853407
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate
CID 68853314
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852906
tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
CID 68862687
4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid
CID 174506002
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate
CID 68854054
tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852901
tert-butyl 4-methyl-4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 103915896
tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate
CID 90714697
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate
CID 68855673

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate (CID 68854741) is tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate is Cc1ccc(COc2ccc(C(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C3(O)CCCCC3)cc2F)cc1.
What is the InChIKey of tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate?
The InChIKey is SMPSXLKCDBIYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2O5/c1-22-8-10-23(11-9-22)21-38-26-13-12-24(20-25(26)32)27(31(37)14-6-5-7-15-31)28(35)33-16-18-34(19-17-33)29(36)39-30(2,3)4/h8-13,20,27,37H,5-7,14-19,21H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate has a molecular weight of 540.68 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68854741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).