benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate

C22H30N2O6 — CID 69324450

IUPACbenzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate
SMILESCCO[C@]1(N(NC(=O)OCc2ccccc2)C(=O)CCC2CCCC2)CCC(=O)O1
InChIInChI=1S/C22H30N2O6/c1-2-29-22(15-14-20(26)30-22)24(19(25)13-12-17-8-6-7-9-17)23-21(27)28-16-18-10-4-3-5-11-18/h3-5,10-11,17H,2,6-9,12-16H2,1H3,(H,23,27)/t22-/m1/s1
InChIKeyPSXYRZLTMXCTEE-JOCHJYFZSA-N
MW418.49 g/mol
LogP3.65
Rot. Bonds8

About benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate

benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate (PubChem CID 69324450) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate
PubChem CID69324450
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Namebenzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate
SMILESCCO[C@]1(N(NC(=O)OCc2ccccc2)C(=O)CCC2CCCC2)CCC(=O)O1
InChIInChI=1S/C22H30N2O6/c1-2-29-22(15-14-20(26)30-22)24(19(25)13-12-17-8-6-7-9-17)23-21(27)28-16-18-10-4-3-5-11-18/h3-5,10-11,17H,2,6-9,12-16H2,1H3,(H,23,27)/t22-/m1/s1
InChIKeyPSXYRZLTMXCTEE-JOCHJYFZSA-N
XLogP3.65
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid
CID 141117139
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
CID 103663689
benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102513618
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
ethyl 2-(2-oxocyclopentyl)-2-(phenylmethoxycarbonylamino)acetate
CID 162397266
benzyl N-[1-(cyclobutylmethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545097
benzyl N-[4-[(dimethylamino)methyl]-4-hydroxycyclohexyl]carbamate
CID 134282830
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride
CID 161009899
benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 58017413

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate?
The IUPAC name of benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate (CID 69324450) is benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate.
What is the SMILES notation for benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate?
The canonical SMILES for benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate is CCO[C@]1(N(NC(=O)OCc2ccccc2)C(=O)CCC2CCCC2)CCC(=O)O1.
What is the InChIKey of benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate?
The InChIKey is PSXYRZLTMXCTEE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-2-29-22(15-14-20(26)30-22)24(19(25)13-12-17-8-6-7-9-17)23-21(27)28-16-18-10-4-3-5-11-18/h3-5,10-11,17H,2,6-9,12-16H2,1H3,(H,23,27)/t22-/m1/s1.
What are the key properties of benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate?
benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate has a molecular weight of 418.49 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate is sourced from PubChem (CID 69324450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).