1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate

C19H27NO5 — CID 95735548

IUPAC1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](Cc2ccccc2OC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-11-10-14(16(20)17(21)24-5)12-13-8-6-7-9-15(13)23-4/h6-9,14,16H,10-12H2,1-5H3/t14-,16-/m1/s1
InChIKeyMFXOZHRFJCQBCM-GDBMZVCRSA-N
MW349.43 g/mol
LogP3.04
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 95735548) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID95735548
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](Cc2ccccc2OC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-11-10-14(16(20)17(21)24-5)12-13-8-6-7-9-15(13)23-4/h6-9,14,16H,10-12H2,1-5H3/t14-,16-/m1/s1
InChIKeyMFXOZHRFJCQBCM-GDBMZVCRSA-N
XLogP3.04
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
tert-butyl 2-amino-4-[(2-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 174446058
2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 11257018
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 54775405
1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 143352931
tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124670975
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054
ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15342156
1-O-tert-butyl 2-O-methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 143106522
tert-butyl 2-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]pyrrolidine-1-carboxylate
CID 47088995
tert-butyl 4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111215963
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate (CID 95735548) is 1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1[C@@H](Cc2ccccc2OC)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is MFXOZHRFJCQBCM-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-11-10-14(16(20)17(21)24-5)12-13-8-6-7-9-15(13)23-4/h6-9,14,16H,10-12H2,1-5H3/t14-,16-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 95735548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).