tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate

C32H37FN2O4 — CID 177266340

IUPACtert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C32H37FN2O4/c1-32(2,3)39-31(37)35-16-14-34(15-17-35)24-9-12-28(29(20-24)38-4)30-26(21-6-5-7-23(33)18-21)11-8-22-19-25(36)10-13-27(22)30/h5-7,9-10,12-13,18-20,26,30,36H,8,11,14-17H2,1-4H3/t26-,30+/m1/s1
InChIKeyCAVRSSKWKUKQDT-VIZCGCQYSA-N
MW532.66 g/mol
LogP6.46
Rot. Bonds4

About tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 177266340) has the molecular formula C32H37FN2O4 and a molecular weight of 532.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate
PubChem CID177266340
Molecular FormulaC32H37FN2O4
Molecular Weight532.66 g/mol
Exact Mass532.27
IUPAC Nametert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C32H37FN2O4/c1-32(2,3)39-31(37)35-16-14-34(15-17-35)24-9-12-28(29(20-24)38-4)30-26(21-6-5-7-23(33)18-21)11-8-22-19-25(36)10-13-27(22)30/h5-7,9-10,12-13,18-20,26,30,36H,8,11,14-17H2,1-4H3/t26-,30+/m1/s1
InChIKeyCAVRSSKWKUKQDT-VIZCGCQYSA-N
XLogP6.46
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

6-(3-fluorophenyl)-5-(2-methoxy-4-piperazin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 177319058
tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate
CID 171785575
tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate
CID 171785525
(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 175878046
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 142368171
(5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170707056
tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate
CID 142601854
2-[2-fluoro-4-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-2-azaspiro[3.5]nonane-7-carbaldehyde
CID 170728862
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid
CID 164924049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate (CID 177266340) is tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate is COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1cccc(F)c1.
What is the InChIKey of tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is CAVRSSKWKUKQDT-VIZCGCQYSA-N. The full InChI is InChI=1S/C32H37FN2O4/c1-32(2,3)39-31(37)35-16-14-34(15-17-35)24-9-12-28(29(20-24)38-4)30-26(21-6-5-7-23(33)18-21)11-8-22-19-25(36)10-13-27(22)30/h5-7,9-10,12-13,18-20,26,30,36H,8,11,14-17H2,1-4H3/t26-,30+/m1/s1.
What are the key properties of tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 532.66 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 177266340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).