tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate

C24H29NO5 — CID 20737850

IUPACtert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC[C@@H]2CC[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29NO5/c1-24(2,3)30-23(27)25-19(12-15-21(25)17-8-6-5-7-9-17)16-29-20-13-10-18(11-14-20)22(26)28-4/h5-11,13-14,19,21H,12,15-16H2,1-4H3/t19-,21+/m0/s1
InChIKeyBWTKFXGIFJMFIE-PZJWPPBQSA-N
MW411.50 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate (PubChem CID 20737850) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate
PubChem CID20737850
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Nametert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC[C@@H]2CC[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29NO5/c1-24(2,3)30-23(27)25-19(12-15-21(25)17-8-6-5-7-9-17)16-29-20-13-10-18(11-14-20)22(26)28-4/h5-11,13-14,19,21H,12,15-16H2,1-4H3/t19-,21+/m0/s1
InChIKeyBWTKFXGIFJMFIE-PZJWPPBQSA-N
XLogP4.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate
CID 58778563
tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
CID 67405693
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 69157010
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate (CID 20737850) is tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate is COC(=O)c1ccc(OC[C@@H]2CC[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate?
The InChIKey is BWTKFXGIFJMFIE-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H29NO5/c1-24(2,3)30-23(27)25-19(12-15-21(25)17-8-6-5-7-9-17)16-29-20-13-10-18(11-14-20)22(26)28-4/h5-11,13-14,19,21H,12,15-16H2,1-4H3/t19-,21+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 20737850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).