1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate

C19H27NO5 — CID 135322814

IUPAC1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1(COCc2ccccc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27NO5/c1-18(2,3)25-17(22)20-11-10-19(13-20,16(21)23-4)14-24-12-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3
InChIKeyNVRADIUPDICPPP-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.00
Rot. Bonds5

About 1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 135322814) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
PubChem CID135322814
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1(COCc2ccccc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27NO5/c1-18(2,3)25-17(22)20-11-10-19(13-20,16(21)23-4)14-24-12-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3
InChIKeyNVRADIUPDICPPP-UHFFFAOYSA-N
XLogP3.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
1-O,4-O-ditert-butyl 2-O-methyl 2-(phenylmethoxymethyl)piperazine-1,2,4-tricarboxylate
CID 118358792
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335
1-O-tert-butyl 4-O-methyl 4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidine-1,4-dicarboxylate
CID 158999954
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate (CID 135322814) is 1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate is COC(=O)C1(COCc2ccccc2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is NVRADIUPDICPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-18(2,3)25-17(22)20-11-10-19(13-20,16(21)23-4)14-24-12-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 135322814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).