3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate

C32H43NO7 — CID 57139665

IUPAC3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCCCC2(C(=O)OC(C)(C)C)CCNCC2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H43NO7/c1-31(2,3)40-30(36)32(17-19-33-20-18-32)16-8-9-21-38-26-14-12-24(13-15-26)22-27(28(34)37-4)29(35)39-23-25-10-6-5-7-11-25/h5-7,10-15,27,33H,8-9,16-23H2,1-4H3
InChIKeyJIQMSFISQVVRLB-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.02
Rot. Bonds13

About 3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate

3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate (PubChem CID 57139665) has the molecular formula C32H43NO7 and a molecular weight of 553.70 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate
PubChem CID57139665
Molecular FormulaC32H43NO7
Molecular Weight553.70 g/mol
Exact Mass553.30
IUPAC Name3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCCCC2(C(=O)OC(C)(C)C)CCNCC2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H43NO7/c1-31(2,3)40-30(36)32(17-19-33-20-18-32)16-8-9-21-38-26-14-12-24(13-15-26)22-27(28(34)37-4)29(35)39-23-25-10-6-5-7-11-25/h5-7,10-15,27,33H,8-9,16-23H2,1-4H3
InChIKeyJIQMSFISQVVRLB-UHFFFAOYSA-N
XLogP5.02
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate
CID 54426969
1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate
CID 174380677
benzyl 2-amino-2-(4-methylpiperidin-4-yl)acetate
CID 174415897
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-4-carboxylate
CID 131866293
tert-butyl 3-benzylpyrrolidine-3-carboxylate
CID 156631335
benzyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 163454781
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate
CID 54311350
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 16720424
3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate
CID 23044609

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate (CID 57139665) is 3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate is COC(=O)C(Cc1ccc(OCCCCC2(C(=O)OC(C)(C)C)CCNCC2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate?
The InChIKey is JIQMSFISQVVRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO7/c1-31(2,3)40-30(36)32(17-19-33-20-18-32)16-8-9-21-38-26-14-12-24(13-15-26)22-27(28(34)37-4)29(35)39-23-25-10-6-5-7-11-25/h5-7,10-15,27,33H,8-9,16-23H2,1-4H3.
What are the key properties of 3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate?
3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate has a molecular weight of 553.70 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 2-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate is sourced from PubChem (CID 57139665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).