methyl propanoate;2-methylpropyl N-benzylcarbamate

C16H25NO4 — CID 67451217

IUPACmethyl propanoate;2-methylpropyl N-benzylcarbamate
SMILESCC(C)COC(=O)NCc1ccccc1.CCC(=O)OC
InChIInChI=1S/C12H17NO2.C4H8O2/c1-10(2)9-15-12(14)13-8-11-6-4-3-5-7-11;1-3-4(5)6-2/h3-7,10H,8-9H2,1-2H3,(H,13,14);3H2,1-2H3
InChIKeyPNBDGJGTNOCPAN-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.14
Rot. Bonds5

About methyl propanoate;2-methylpropyl N-benzylcarbamate

methyl propanoate;2-methylpropyl N-benzylcarbamate (PubChem CID 67451217) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl propanoate;2-methylpropyl N-benzylcarbamate.

Molecular Properties

Compound Namemethyl propanoate;2-methylpropyl N-benzylcarbamate
PubChem CID67451217
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl propanoate;2-methylpropyl N-benzylcarbamate
SMILESCC(C)COC(=O)NCc1ccccc1.CCC(=O)OC
InChIInChI=1S/C12H17NO2.C4H8O2/c1-10(2)9-15-12(14)13-8-11-6-4-3-5-7-11;1-3-4(5)6-2/h3-7,10H,8-9H2,1-2H3,(H,13,14);3H2,1-2H3
InChIKeyPNBDGJGTNOCPAN-UHFFFAOYSA-N
XLogP3.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
CID 43176413
2-methylpropyl N-[1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 123797558
benzene;ethyl N-benzylcarbamate
CID 67715166
[3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate
CID 121431629
1-benzyl-3-(2-methylpropoxy)urea
CID 103829351
2-methylpropyl N-[[4-(2-aminoethyl)phenyl]methyl]carbamate
CID 55079122
2-methylpropyl N-[(3-bromophenyl)methyl]carbamate
CID 55029076
2-ethylpentyl N-benzylcarbamate
CID 58269941
2-methylpropyl N-(2-amino-3-phenylpropyl)carbamate
CID 90766727
2-aminohexyl N-benzylcarbamate
CID 142770372
2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate
CID 141445219
2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate
CID 60755302

Frequently Asked Questions

What is the IUPAC name of methyl propanoate;2-methylpropyl N-benzylcarbamate?
The IUPAC name of methyl propanoate;2-methylpropyl N-benzylcarbamate (CID 67451217) is methyl propanoate;2-methylpropyl N-benzylcarbamate.
What is the SMILES notation for methyl propanoate;2-methylpropyl N-benzylcarbamate?
The canonical SMILES for methyl propanoate;2-methylpropyl N-benzylcarbamate is CC(C)COC(=O)NCc1ccccc1.CCC(=O)OC.
What is the InChIKey of methyl propanoate;2-methylpropyl N-benzylcarbamate?
The InChIKey is PNBDGJGTNOCPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.C4H8O2/c1-10(2)9-15-12(14)13-8-11-6-4-3-5-7-11;1-3-4(5)6-2/h3-7,10H,8-9H2,1-2H3,(H,13,14);3H2,1-2H3.
What are the key properties of methyl propanoate;2-methylpropyl N-benzylcarbamate?
methyl propanoate;2-methylpropyl N-benzylcarbamate has a molecular weight of 295.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl propanoate;2-methylpropyl N-benzylcarbamate is sourced from PubChem (CID 67451217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).