[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate

C16H16ClNO4 — CID 40754288

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate
SMILESC=CCNC(=O)[C@H](C)OC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C16H16ClNO4/c1-3-6-18-15(19)10(2)22-16(20)12-7-11-8-13(17)4-5-14(11)21-9-12/h3-5,7-8,10H,1,6,9H2,2H3,(H,18,19)/t10-/m0/s1
InChIKeyRZCDVOUYCRWVFH-JTQLQIEISA-N
MW321.76 g/mol
LogP2.35
Rot. Bonds5

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate (PubChem CID 40754288) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate
PubChem CID40754288
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate
SMILESC=CCNC(=O)[C@H](C)OC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C16H16ClNO4/c1-3-6-18-15(19)10(2)22-16(20)12-7-11-8-13(17)4-5-14(11)21-9-12/h3-5,7-8,10H,1,6,9H2,2H3,(H,18,19)/t10-/m0/s1
InChIKeyRZCDVOUYCRWVFH-JTQLQIEISA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443951
[1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443843
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 46641408
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443762
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443990
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8742525
6-chloro-N-[(2S)-2-hydroxypropyl]-2H-chromene-3-carboxamide
CID 83059499
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetate
CID 43408851
[2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate
CID 18099486
[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 24520821
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)-propan-2-ylamino]acetate
CID 78884644
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46641315

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate (CID 40754288) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate is C=CCNC(=O)[C@H](C)OC(=O)C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
The InChIKey is RZCDVOUYCRWVFH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-3-6-18-15(19)10(2)22-16(20)12-7-11-8-13(17)4-5-14(11)21-9-12/h3-5,7-8,10H,1,6,9H2,2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate has a molecular weight of 321.76 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate is sourced from PubChem (CID 40754288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).