3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid

C18H25NO4 — CID 165485509

IUPAC3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(CNC(=O)OCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C18H25NO4/c1-3-17(4-2)11-18(12-17,15(20)21)13-19-16(22)23-10-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyIUKSFGANGLNVHY-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.58
Rot. Bonds7

About 3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid

3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid (PubChem CID 165485509) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid
PubChem CID165485509
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(CNC(=O)OCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C18H25NO4/c1-3-17(4-2)11-18(12-17,15(20)21)13-19-16(22)23-10-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyIUKSFGANGLNVHY-UHFFFAOYSA-N
XLogP3.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
CID 91667078
1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 165478968
methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-4-carboxylate
CID 131866293
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid
CID 165478972
benzyl N-[(1-fluoro-3-methylcyclobutyl)methyl]carbamate
CID 167714380
1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 165470610
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
4-ethoxycarbonyl-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 18536406
benzyl N-[(3-methylazetidin-3-yl)methyl]carbamate;hydrochloride
CID 131638009

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid (CID 165485509) is 3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid is CCC1(CC)CC(CNC(=O)OCc2ccccc2)(C(=O)O)C1.
What is the InChIKey of 3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid?
The InChIKey is IUKSFGANGLNVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-17(4-2)11-18(12-17,15(20)21)13-19-16(22)23-10-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid?
3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 165485509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).