[3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate

C23H29N3O6 — CID 121431629

IUPAC[3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate
SMILESCOC(=O)NCc1cccc(CNC(=O)OCC(C)COC(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H29N3O6/c1-17(15-31-22(28)25-12-18-7-4-3-5-8-18)16-32-23(29)26-14-20-10-6-9-19(11-20)13-24-21(27)30-2/h3-11,17H,12-16H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyZOUUFPJQPVSOSW-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.33
Rot. Bonds10

About [3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate

[3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate (PubChem CID 121431629) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is [3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate.

Molecular Properties

Compound Name[3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate
PubChem CID121431629
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name[3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate
SMILESCOC(=O)NCc1cccc(CNC(=O)OCC(C)COC(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H29N3O6/c1-17(15-31-22(28)25-12-18-7-4-3-5-8-18)16-32-23(29)26-14-20-10-6-9-19(11-20)13-24-21(27)30-2/h3-11,17H,12-16H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyZOUUFPJQPVSOSW-UHFFFAOYSA-N
XLogP3.33
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate
CID 118911894
methyl propanoate;2-methylpropyl N-benzylcarbamate
CID 67451217
2-methylpropyl N-[(3-bromophenyl)methyl]carbamate
CID 55029076
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
benzene;ethyl N-benzylcarbamate
CID 67715166
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 167629788
3-hydroxybutyl N-benzylcarbamate
CID 142744474
2-ethylpentyl N-benzylcarbamate
CID 58269941
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
methyl N-[[3-(carbamoylamino)phenyl]methyl]carbamate
CID 150640545
2-aminohexyl N-benzylcarbamate
CID 142770372

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate?
The IUPAC name of [3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate (CID 121431629) is [3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate.
What is the SMILES notation for [3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate?
The canonical SMILES for [3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate is COC(=O)NCc1cccc(CNC(=O)OCC(C)COC(=O)NCc2ccccc2)c1.
What is the InChIKey of [3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate?
The InChIKey is ZOUUFPJQPVSOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-17(15-31-22(28)25-12-18-7-4-3-5-8-18)16-32-23(29)26-14-20-10-6-9-19(11-20)13-24-21(27)30-2/h3-11,17H,12-16H2,1-2H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of [3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate?
[3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate has a molecular weight of 443.50 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate is sourced from PubChem (CID 121431629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).