[4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate

C12H16N2O3 — CID 58122561

IUPAC[4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate
SMILES[2H]NC(=O)OCc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C12H16N2O3/c1-8(2)11(15)14-10-5-3-9(4-6-10)7-17-12(13)16/h3-6,8H,7H2,1-2H3,(H2,13,16)(H,14,15)/i/hD
InChIKeyCAVJMAMKCUIORZ-DYCDLGHISA-N
MW237.28 g/mol
LogP1.88
Rot. Bonds4

About [4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate

[4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate (PubChem CID 58122561) has the molecular formula C12H16N2O3 and a molecular weight of 237.28 g/mol. Its IUPAC name is [4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate.

Molecular Properties

Compound Name[4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate
PubChem CID58122561
Molecular FormulaC12H16N2O3
Molecular Weight237.28 g/mol
Exact Mass237.12
IUPAC Name[4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate
SMILES[2H]NC(=O)OCc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C12H16N2O3/c1-8(2)11(15)14-10-5-3-9(4-6-10)7-17-12(13)16/h3-6,8H,7H2,1-2H3,(H2,13,16)(H,14,15)/i/hD
InChIKeyCAVJMAMKCUIORZ-DYCDLGHISA-N
XLogP1.88
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate
CID 142531432
N-[4-(2-methylpropanoylamino)phenyl]-4-(propan-2-yloxymethyl)benzamide
CID 30865071
N-[4-[(4-acetamidophenyl)methyl]phenyl]-2-methylpropanamide
CID 130256848
2-methyl-N-(4-propylphenyl)propanamide
CID 58658667
[4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen
CID 166454058
[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate
CID 166675608
[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl formate
CID 155030194
N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide
CID 110914570
N-[4-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277416
methyl N-[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl]carbamate;molecular hydrogen
CID 144683165
N-[4-[(2-aminopropanoylamino)methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277407
[4-(ethoxycarbonylamino)phenyl]methyl 2-methylpropanoate
CID 162728348

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate?
The IUPAC name of [4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate (CID 58122561) is [4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate.
What is the SMILES notation for [4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate?
The canonical SMILES for [4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate is [2H]NC(=O)OCc1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of [4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate?
The InChIKey is CAVJMAMKCUIORZ-DYCDLGHISA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(2)11(15)14-10-5-3-9(4-6-10)7-17-12(13)16/h3-6,8H,7H2,1-2H3,(H2,13,16)(H,14,15)/i/hD.
What are the key properties of [4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate?
[4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate has a molecular weight of 237.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate is sourced from PubChem (CID 58122561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).