tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate

C24H31NO4 — CID 138481049

IUPACtert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(C(O)c2cccc(OCc3ccccc3)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO4/c1-17-13-14-21(25(17)23(27)29-24(2,3)4)22(26)19-11-8-12-20(15-19)28-16-18-9-6-5-7-10-18/h5-12,15,17,21-22,26H,13-14,16H2,1-4H3
InChIKeyBALAYTUVXWQJTE-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 138481049) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID138481049
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nametert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(C(O)c2cccc(OCc3ccccc3)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO4/c1-17-13-14-21(25(17)23(27)29-24(2,3)4)22(26)19-11-8-12-20(15-19)28-16-18-9-6-5-7-10-18/h5-12,15,17,21-22,26H,13-14,16H2,1-4H3
InChIKeyBALAYTUVXWQJTE-UHFFFAOYSA-N
XLogP5.09
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 70166665
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 167450386
tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
CID 121230643
tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 159025336
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-phenylmethoxyphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171082302
tert-butyl 7-(3-phenylmethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939122
tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
CID 71268083
CID 178043404
CID 178043404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate (CID 138481049) is tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate is CC1CCC(C(O)c2cccc(OCc3ccccc3)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is BALAYTUVXWQJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-17-13-14-21(25(17)23(27)29-24(2,3)4)22(26)19-11-8-12-20(15-19)28-16-18-9-6-5-7-10-18/h5-12,15,17,21-22,26H,13-14,16H2,1-4H3.
What are the key properties of tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 138481049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).