4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate

C19H27NO5 — CID 102228025

IUPAC4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](C(=O)OC(C)(C)C)[C@@H](COCc2ccccc2)N1
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-17(21)14-10-15(18(22)23-4)20-16(14)12-24-11-13-8-6-5-7-9-13/h5-9,14-16,20H,10-12H2,1-4H3/t14-,15+,16+/m0/s1
InChIKeyQCQOYEJENULLJO-ARFHVFGLSA-N
MW349.43 g/mol
LogP2.06
Rot. Bonds6

About 4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate

4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 102228025) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID102228025
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](C(=O)OC(C)(C)C)[C@@H](COCc2ccccc2)N1
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-17(21)14-10-15(18(22)23-4)20-16(14)12-24-11-13-8-6-5-7-9-13/h5-9,14-16,20H,10-12H2,1-4H3/t14-,15+,16+/m0/s1
InChIKeyQCQOYEJENULLJO-ARFHVFGLSA-N
XLogP2.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate with MolForge

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Related Compounds

cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
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CID 159350997
2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate
CID 162416186
methyl 5-(phenylmethoxymethyl)piperidine-2-carboxylate;hydrochloride
CID 171364018
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CID 140904864
methyl 2-[3-(phenylmethoxymethyl)cyclobutyl]acetate
CID 59252300
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
acetic acid;phenylmethoxymethylbenzene
CID 175214238
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1-carboxylate;methanol
CID 142258750
tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate
CID 101168393
tert-butyl pyrrolidine-2-carboxylate;3-phenylmethoxypropan-1-ol
CID 142090896

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate (CID 102228025) is 4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@H](C(=O)OC(C)(C)C)[C@@H](COCc2ccccc2)N1.
What is the InChIKey of 4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is QCQOYEJENULLJO-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H27NO5/c1-19(2,3)25-17(21)14-10-15(18(22)23-4)20-16(14)12-24-11-13-8-6-5-7-9-13/h5-9,14-16,20H,10-12H2,1-4H3/t14-,15+,16+/m0/s1.
What are the key properties of 4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 102228025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).