2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate

C17H22N2O6 — CID 159926044

IUPAC2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate
SMILESC=C(COC(=O)CC)OC(=O)NCc1cccc(CNC(=O)OC)c1
InChIInChI=1S/C17H22N2O6/c1-4-15(20)24-11-12(2)25-17(22)19-10-14-7-5-6-13(8-14)9-18-16(21)23-3/h5-8H,2,4,9-11H2,1,3H3,(H,18,21)(H,19,22)
InChIKeyBIXPFQBUJIXLRI-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.24
Rot. Bonds8

About 2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate

2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate (PubChem CID 159926044) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate.

Molecular Properties

Compound Name2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate
PubChem CID159926044
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate
SMILESC=C(COC(=O)CC)OC(=O)NCc1cccc(CNC(=O)OC)c1
InChIInChI=1S/C17H22N2O6/c1-4-15(20)24-11-12(2)25-17(22)19-10-14-7-5-6-13(8-14)9-18-16(21)23-3/h5-8H,2,4,9-11H2,1,3H3,(H,18,21)(H,19,22)
InChIKeyBIXPFQBUJIXLRI-UHFFFAOYSA-N
XLogP2.24
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 142192151
methyl N-[[3-(carbamoylamino)phenyl]methyl]carbamate
CID 150640545
[3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate
CID 121431629
1-(methylcarbamoyloxy)propan-2-yl N-[[3-[(methoxycarbonylamino)methyl]phenyl]methyl]carbamate
CID 118911894
N-[[3-(aminomethyl)phenyl]methyl]propanamide;vanadium;hydrate
CID 25061500
2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 167629788
N-[[3-(aminomethyl)phenyl]methyl]prop-1-en-2-amine
CID 20647301
(3-ethylphenyl)methylurea
CID 70298508
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
methyl propanoate;2-methylpropyl N-benzylcarbamate
CID 67451217
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 61004060

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate?
The IUPAC name of 2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate (CID 159926044) is 2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate.
What is the SMILES notation for 2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate?
The canonical SMILES for 2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate is C=C(COC(=O)CC)OC(=O)NCc1cccc(CNC(=O)OC)c1.
What is the InChIKey of 2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate?
The InChIKey is BIXPFQBUJIXLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-4-15(20)24-11-12(2)25-17(22)19-10-14-7-5-6-13(8-14)9-18-16(21)23-3/h5-8H,2,4,9-11H2,1,3H3,(H,18,21)(H,19,22).
What are the key properties of 2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate?
2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate has a molecular weight of 350.37 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate is sourced from PubChem (CID 159926044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).