tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate

C29H33N3O5 — CID 86668200

IUPACtert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(OCc2ccccc2)c(C(=O)Nc2cccnc2)c1
InChIInChI=1S/C29H33N3O5/c1-29(2,3)37-28(34)32-16-8-12-23(32)20-35-24-13-14-26(36-19-21-9-5-4-6-10-21)25(17-24)27(33)31-22-11-7-15-30-18-22/h4-7,9-11,13-15,17-18,23H,8,12,16,19-20H2,1-3H3,(H,31,33)/t23-/m1/s1
InChIKeyBNCCVTZPGDJPGN-HSZRJFAPSA-N
MW503.60 g/mol
LogP5.69
Rot. Bonds8

About tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 86668200) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID86668200
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Nametert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(OCc2ccccc2)c(C(=O)Nc2cccnc2)c1
InChIInChI=1S/C29H33N3O5/c1-29(2,3)37-28(34)32-16-8-12-23(32)20-35-24-13-14-26(36-19-21-9-5-4-6-10-21)25(17-24)27(33)31-22-11-7-15-30-18-22/h4-7,9-11,13-15,17-18,23H,8,12,16,19-20H2,1-3H3,(H,31,33)/t23-/m1/s1
InChIKeyBNCCVTZPGDJPGN-HSZRJFAPSA-N
XLogP5.69
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 22249195
benzyl 2-(pyridin-3-yloxymethyl)piperidine-1-carboxylate
CID 147274685
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242
tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 59371508
tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001440
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 86668200) is tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(OCc2ccccc2)c(C(=O)Nc2cccnc2)c1.
What is the InChIKey of tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BNCCVTZPGDJPGN-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-29(2,3)37-28(34)32-16-8-12-23(32)20-35-24-13-14-26(36-19-21-9-5-4-6-10-21)25(17-24)27(33)31-22-11-7-15-30-18-22/h4-7,9-11,13-15,17-18,23H,8,12,16,19-20H2,1-3H3,(H,31,33)/t23-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86668200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).