1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate

C16H23N3O6 — CID 118911894

IUPAC1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate
SMILESCNC(=O)OCC(C)OC(=O)NCc1cccc(CNC(=O)OC)c1
InChIInChI=1S/C16H23N3O6/c1-11(10-24-14(20)17-2)25-16(22)19-9-13-6-4-5-12(7-13)8-18-15(21)23-3/h4-7,11H,8-10H2,1-3H3,(H,17,20)(H,18,21)(H,19,22)
InChIKeyMMRQFYWCGBOFSR-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.51
Rot. Bonds7

About 1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate

1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate (PubChem CID 118911894) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate
PubChem CID118911894
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate
SMILESCNC(=O)OCC(C)OC(=O)NCc1cccc(CNC(=O)OC)c1
InChIInChI=1S/C16H23N3O6/c1-11(10-24-14(20)17-2)25-16(22)19-9-13-6-4-5-12(7-13)8-18-15(21)23-3/h4-7,11H,8-10H2,1-3H3,(H,17,20)(H,18,21)(H,19,22)
InChIKeyMMRQFYWCGBOFSR-UHFFFAOYSA-N
XLogP1.51
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.51
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

[3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate
CID 121431629
2-(methylcarbamoyloxy)propyl N-methylcarbamate
CID 129287341
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
2-methylpropyl N-[(3-bromophenyl)methyl]carbamate
CID 55029076
methyl N-[[3-(carbamoylamino)phenyl]methyl]carbamate
CID 150640545
2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 167629788
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
1-methyl-3-[[3-(methylaminomethyl)phenyl]methyl]urea
CID 23563356
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate
CID 159926044
methyl propanoate;2-methylpropyl N-benzylcarbamate
CID 67451217

Frequently Asked Questions

What is the IUPAC name of 1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate?
The IUPAC name of 1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate (CID 118911894) is 1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate.
What is the SMILES notation for 1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate?
The canonical SMILES for 1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate is CNC(=O)OCC(C)OC(=O)NCc1cccc(CNC(=O)OC)c1.
What is the InChIKey of 1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate?
The InChIKey is MMRQFYWCGBOFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-11(10-24-14(20)17-2)25-16(22)19-9-13-6-4-5-12(7-13)8-18-15(21)23-3/h4-7,11H,8-10H2,1-3H3,(H,17,20)(H,18,21)(H,19,22).
What are the key properties of 1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate?
1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate has a molecular weight of 353.38 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118911894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).