methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate

C14H17NO4 — CID 110751478

IUPACmethyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC1COc2ccccc2C1
InChIInChI=1S/C14H17NO4/c1-18-14(17)7-6-13(16)15-11-8-10-4-2-3-5-12(10)19-9-11/h2-5,11H,6-9H2,1H3,(H,15,16)
InChIKeyDHPIAKUGFPCGJP-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.06
Rot. Bonds4

About methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate

methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate (PubChem CID 110751478) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate
PubChem CID110751478
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC1COc2ccccc2C1
InChIInChI=1S/C14H17NO4/c1-18-14(17)7-6-13(16)15-11-8-10-4-2-3-5-12(10)19-9-11/h2-5,11H,6-9H2,1H3,(H,15,16)
InChIKeyDHPIAKUGFPCGJP-UHFFFAOYSA-N
XLogP1.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-chromen-3-yl)-4-(methylamino)butanamide;hydrochloride
CID 119734025
N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methylbutanamide
CID 94466633
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-2-(methanesulfonamido)acetamide
CID 129368199
N-(3,4-dihydro-2H-chromen-3-yl)-2-(2-methylphenoxy)acetamide
CID 110751539
4-(4-chlorophenyl)-N-(3,4-dihydro-2H-chromen-3-yl)butanamide
CID 87017830
3-cyclopentylsulfonyl-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]propanamide
CID 94466747
N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 129366981
N-[2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 94466660
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide
CID 124787465
1-(3,4-dihydro-2H-chromen-3-yl)-3-propylurea
CID 46357538
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 93499192
N-(3,4-dihydro-2H-chromen-3-yl)-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120623702

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate (CID 110751478) is methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate is COC(=O)CCC(=O)NC1COc2ccccc2C1.
What is the InChIKey of methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate?
The InChIKey is DHPIAKUGFPCGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-14(17)7-6-13(16)15-11-8-10-4-2-3-5-12(10)19-9-11/h2-5,11H,6-9H2,1H3,(H,15,16).
What are the key properties of methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate?
methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate has a molecular weight of 263.29 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate is sourced from PubChem (CID 110751478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).