[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C18H23ClN2O5 — CID 8643448

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)[C@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C18H23ClN2O5/c1-11(2)5-6-20-18(24)21-16(22)10-26-17(23)13-7-12-8-14(19)3-4-15(12)25-9-13/h3-4,8,11,13H,5-7,9-10H2,1-2H3,(H2,20,21,22,24)/t13-/m1/s1
InChIKeyXJXJSXUFCHCEAI-CYBMUJFWSA-N
MW382.84 g/mol
LogP2.31
Rot. Bonds6

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8643448) has the molecular formula C18H23ClN2O5 and a molecular weight of 382.84 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8643448
Molecular FormulaC18H23ClN2O5
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)[C@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C18H23ClN2O5/c1-11(2)5-6-20-18(24)21-16(22)10-26-17(23)13-7-12-8-14(19)3-4-15(12)25-9-13/h3-4,8,11,13H,5-7,9-10H2,1-2H3,(H2,20,21,22,24)/t13-/m1/s1
InChIKeyXJXJSXUFCHCEAI-CYBMUJFWSA-N
XLogP2.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648541
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621453
(2-benzamido-2-oxoethyl) 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420732
[2-(furan-2-carbonylamino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55460233
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641822
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647053
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643174
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640640
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640997
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641172

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8643448) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is CC(C)CCNC(=O)NC(=O)COC(=O)[C@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is XJXJSXUFCHCEAI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23ClN2O5/c1-11(2)5-6-20-18(24)21-16(22)10-26-17(23)13-7-12-8-14(19)3-4-15(12)25-9-13/h3-4,8,11,13H,5-7,9-10H2,1-2H3,(H2,20,21,22,24)/t13-/m1/s1.
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 382.84 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8643448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).