tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate

C19H29NO5 — CID 11953306

IUPACtert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C(CO)(CO)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H29NO5/c1-14-10-20(17(23)25-18(2,3)4)19(12-21,13-22)16(14)24-11-15-8-6-5-7-9-15/h5-9,14,16,21-22H,10-13H2,1-4H3/t14-,16+/m0/s1
InChIKeyBEFJRIXOOCYTRD-GOEBONIOSA-N
MW351.44 g/mol
LogP2.18
Rot. Bonds5

About tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 11953306) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID11953306
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nametert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C(CO)(CO)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H29NO5/c1-14-10-20(17(23)25-18(2,3)4)19(12-21,13-22)16(14)24-11-15-8-6-5-7-9-15/h5-9,14,16,21-22H,10-13H2,1-4H3/t14-,16+/m0/s1
InChIKeyBEFJRIXOOCYTRD-GOEBONIOSA-N
XLogP2.18
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,4S)-2-benzyl-2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391049
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
tert-butyl (7R)-7-methyl-2-phenylmethoxy-8-oxa-5-azaspiro[3.5]nonane-5-carboxylate
CID 121282478
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391602
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
(3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 11152265

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate (CID 11953306) is tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)C(CO)(CO)[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is BEFJRIXOOCYTRD-GOEBONIOSA-N. The full InChI is InChI=1S/C19H29NO5/c1-14-10-20(17(23)25-18(2,3)4)19(12-21,13-22)16(14)24-11-15-8-6-5-7-9-15/h5-9,14,16,21-22H,10-13H2,1-4H3/t14-,16+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 351.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11953306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).