tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate

C25H40N2O5 — CID 170605670

IUPACtert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](N)(CO)[C@@H]1COC1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C25H40N2O5/c1-24(2,3)32-23(29)27-15-7-14-25(26,18-28)22(27)17-31-21-12-10-20(11-13-21)30-16-19-8-5-4-6-9-19/h4-6,8-9,20-22,28H,7,10-18,26H2,1-3H3/t20?,21?,22-,25+/m0/s1
InChIKeyXHSNQPJSKCTHRC-BBLPBDBVSA-N
MW448.60 g/mol
LogP3.62
Rot. Bonds7

About tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate

tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate (PubChem CID 170605670) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate
PubChem CID170605670
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Nametert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](N)(CO)[C@@H]1COC1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C25H40N2O5/c1-24(2,3)32-23(29)27-15-7-14-25(26,18-28)22(27)17-31-21-12-10-20(11-13-21)30-16-19-8-5-4-6-9-19/h4-6,8-9,20-22,28H,7,10-18,26H2,1-3H3/t20?,21?,22-,25+/m0/s1
InChIKeyXHSNQPJSKCTHRC-BBLPBDBVSA-N
XLogP3.62
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-oxo-10-[(4-phenylmethoxycyclohexyl)oxymethyl]-3-oxa-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 170605542
tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170774885
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 166107797
tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 166107663
tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate
CID 170774809
tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774850
tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate
CID 86621938
tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate
CID 134357616
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate (CID 170605670) is tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@](N)(CO)[C@@H]1COC1CCC(OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is XHSNQPJSKCTHRC-BBLPBDBVSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-24(2,3)32-23(29)27-15-7-14-25(26,18-28)22(27)17-31-21-12-10-20(11-13-21)30-16-19-8-5-4-6-9-19/h4-6,8-9,20-22,28H,7,10-18,26H2,1-3H3/t20?,21?,22-,25+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate?
tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 448.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 170605670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).