[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C17H21ClN2O5 — CID 8648541

IUPAC[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(C)NC(=O)CNC(=O)COC(=O)[C@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C17H21ClN2O5/c1-10(2)20-15(21)7-19-16(22)9-25-17(23)12-5-11-6-13(18)3-4-14(11)24-8-12/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,19,22)(H,20,21)/t12-/m1/s1
InChIKeyNVCNCIAXYJQHHM-GFCCVEGCSA-N
MW368.82 g/mol
LogP1.08
Rot. Bonds6

About [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8648541) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8648541
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(C)NC(=O)CNC(=O)COC(=O)[C@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C17H21ClN2O5/c1-10(2)20-15(21)7-19-16(22)9-25-17(23)12-5-11-6-13(18)3-4-14(11)24-8-12/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,19,22)(H,20,21)/t12-/m1/s1
InChIKeyNVCNCIAXYJQHHM-GFCCVEGCSA-N
XLogP1.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647053
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643448
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641822
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647739
(2-benzamido-2-oxoethyl) 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420732
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-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641172
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641242
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641461
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641537

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8648541) is [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is CC(C)NC(=O)CNC(=O)COC(=O)[C@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is NVCNCIAXYJQHHM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21ClN2O5/c1-10(2)20-15(21)7-19-16(22)9-25-17(23)12-5-11-6-13(18)3-4-14(11)24-8-12/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,19,22)(H,20,21)/t12-/m1/s1.
What are the key properties of [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 368.82 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8648541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).