1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate

C27H35NO7 — CID 22915256

IUPAC1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1ccc(OC)c(OCCCOc2ccccc2)c1
InChIInChI=1S/C27H35NO7/c1-27(2,3)35-26(30)28-17-21(22(18-28)25(29)32-5)19-12-13-23(31-4)24(16-19)34-15-9-14-33-20-10-7-6-8-11-20/h6-8,10-13,16,21-22H,9,14-15,17-18H2,1-5H3
InChIKeySGWDWXVUTVSKRO-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.67
Rot. Bonds9

About 1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate (PubChem CID 22915256) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate
PubChem CID22915256
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1ccc(OC)c(OCCCOc2ccccc2)c1
InChIInChI=1S/C27H35NO7/c1-27(2,3)35-26(30)28-17-21(22(18-28)25(29)32-5)19-12-13-23(31-4)24(16-19)34-15-9-14-33-20-10-7-6-8-11-20/h6-8,10-13,16,21-22H,9,14-15,17-18H2,1-5H3
InChIKeySGWDWXVUTVSKRO-UHFFFAOYSA-N
XLogP4.67
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate
CID 98006704
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 70096559
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate
CID 46737842
tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 54253597
methyl (3S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 58598219
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70954305
tert-butyl (3S,4S)-4-(3-butoxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 118927990
1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate
CID 59375299
tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 156839293

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate (CID 22915256) is 1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1ccc(OC)c(OCCCOc2ccccc2)c1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate?
The InChIKey is SGWDWXVUTVSKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO7/c1-27(2,3)35-26(30)28-17-21(22(18-28)25(29)32-5)19-12-13-23(31-4)24(16-19)34-15-9-14-33-20-10-7-6-8-11-20/h6-8,10-13,16,21-22H,9,14-15,17-18H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 485.58 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 22915256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).