3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid

C16H21NO5 — CID 106822762

IUPAC3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(C(=O)O)(N(C)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO5/c1-3-21-13-9-16(10-13,14(18)19)17(2)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,18,19)
InChIKeyXEMUSDZDZFHJGP-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.28
Rot. Bonds6

About 3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid

3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 106822762) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid
PubChem CID106822762
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(C(=O)O)(N(C)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO5/c1-3-21-13-9-16(10-13,14(18)19)17(2)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,18,19)
InChIKeyXEMUSDZDZFHJGP-UHFFFAOYSA-N
XLogP2.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-cyclopropyloxy-N-methylcarbamate
CID 169312845
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(1-formylcyclopropyl)-N-methylcarbamate
CID 129285103
1-[cyclopropyl(phenylmethoxycarbonyl)amino]-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563637
benzyl N-ethoxy-N-phenylcarbamate
CID 175623586
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052
1-hydroxy-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 149153047
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
diethyl 3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 18970180
3-[cyclopropyl(phenylmethoxycarbonyl)amino]-1,5-dimethylpyrrolidine-3-carboxylic acid
CID 103805325
cis-(1R,4S)-1,2,2-trimethyl-4-phenylmethoxycyclopentane-1-carboxylic acid
CID 10706618

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid (CID 106822762) is 3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid is CCOC1CC(C(=O)O)(N(C)C(=O)OCc2ccccc2)C1.
What is the InChIKey of 3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is XEMUSDZDZFHJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-21-13-9-16(10-13,14(18)19)17(2)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,18,19).
What are the key properties of 3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid?
3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 106822762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).