3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid

C22H29F3N2O5 — CID 175073205

IUPAC3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C1CN(C(=O)O)C1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1O
InChIInChI=1S/C22H29F3N2O5/c1-21(2,3)32-20(31)27(16-11-26(12-16)19(29)30)17-10-14(7-8-18(17)28)13-5-4-6-15(9-13)22(23,24)25/h4-6,9,14,16-18,28H,7-8,10-12H2,1-3H3,(H,29,30)/t14-,17-,18-/m0/s1
InChIKeyGSCQVKDLBWVBQF-WBAXXEDZSA-N
MW458.48 g/mol
LogP4.30
Rot. Bonds3

About 3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid

3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid (PubChem CID 175073205) has the molecular formula C22H29F3N2O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is 3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid
PubChem CID175073205
Molecular FormulaC22H29F3N2O5
Molecular Weight458.48 g/mol
Exact Mass458.20
IUPAC Name3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C1CN(C(=O)O)C1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1O
InChIInChI=1S/C22H29F3N2O5/c1-21(2,3)32-20(31)27(16-11-26(12-16)19(29)30)17-10-14(7-8-18(17)28)13-5-4-6-15(9-13)22(23,24)25/h4-6,9,14,16-18,28H,7-8,10-12H2,1-3H3,(H,29,30)/t14-,17-,18-/m0/s1
InChIKeyGSCQVKDLBWVBQF-WBAXXEDZSA-N
XLogP4.30
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid with MolForge

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Related Compounds

(1S,2S,4S)-2-[methyl(propyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 159954904
tert-butyl (3R,5S)-3-amino-5-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 99943714
tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid
CID 146472147
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
CID 139444020
tert-butyl N-[(2R)-2-phenylcyclopropyl]-N-piperidin-4-ylcarbamate
CID 166765265
[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
CID 67084250
tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate
CID 131743708
1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002186
(1R,2R,4R)-1-N,1-N,2-N-trimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
CID 134459131
1-cyclopropyl-3-(trifluoromethyl)benzene;formonitrile
CID 159608211

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid (CID 175073205) is 3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid is CC(C)(C)OC(=O)N(C1CN(C(=O)O)C1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1O.
What is the InChIKey of 3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid?
The InChIKey is GSCQVKDLBWVBQF-WBAXXEDZSA-N. The full InChI is InChI=1S/C22H29F3N2O5/c1-21(2,3)32-20(31)27(16-11-26(12-16)19(29)30)17-10-14(7-8-18(17)28)13-5-4-6-15(9-13)22(23,24)25/h4-6,9,14,16-18,28H,7-8,10-12H2,1-3H3,(H,29,30)/t14-,17-,18-/m0/s1.
What are the key properties of 3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid?
3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid has a molecular weight of 458.48 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 175073205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).