tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate

C31H38N2O4 — CID 157026489

IUPACtert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate
SMILESCC(C)c1ccc([C@](O)(c2cncc(OCc3ccccc3)c2)C2(C)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C31H38N2O4/c1-22(2)24-12-14-25(15-13-24)31(35,30(6)20-33(21-30)28(34)37-29(3,4)5)26-16-27(18-32-17-26)36-19-23-10-8-7-9-11-23/h7-18,22,35H,19-21H2,1-6H3/t31-/m0/s1
InChIKeyOLBMVCLSCVEKBL-HKBQPEDESA-N
MW502.66 g/mol
LogP6.28
Rot. Bonds7

About tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate (PubChem CID 157026489) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate
PubChem CID157026489
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Nametert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate
SMILESCC(C)c1ccc([C@](O)(c2cncc(OCc3ccccc3)c2)C2(C)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C31H38N2O4/c1-22(2)24-12-14-25(15-13-24)31(35,30(6)20-33(21-30)28(34)37-29(3,4)5)26-16-27(18-32-17-26)36-19-23-10-8-7-9-11-23/h7-18,22,35H,19-21H2,1-6H3/t31-/m0/s1
InChIKeyOLBMVCLSCVEKBL-HKBQPEDESA-N
XLogP6.28
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
CID 167524112
benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate
CID 175874312
tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate
CID 157026467
3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
CID 167524172
tert-butyl 3-amino-3-(5-phenylmethoxy-3-pyridinyl)propanoate
CID 78058335
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
(R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 157026196
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate
CID 122461753
tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate
CID 115052850
tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate
CID 166525391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate (CID 157026489) is tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate is CC(C)c1ccc([C@](O)(c2cncc(OCc3ccccc3)c2)C2(C)CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate?
The InChIKey is OLBMVCLSCVEKBL-HKBQPEDESA-N. The full InChI is InChI=1S/C31H38N2O4/c1-22(2)24-12-14-25(15-13-24)31(35,30(6)20-33(21-30)28(34)37-29(3,4)5)26-16-27(18-32-17-26)36-19-23-10-8-7-9-11-23/h7-18,22,35H,19-21H2,1-6H3/t31-/m0/s1.
What are the key properties of tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate has a molecular weight of 502.66 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 157026489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).