[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate

C17H17IN2O5 — CID 57009455

IUPAC[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate
SMILESCCC(=O)C(=O)OC1=NC=C(I)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H17IN2O5/c1-2-14(21)16(22)25-15-13(8-12(18)9-19-15)20-17(23)24-10-11-6-4-3-5-7-11/h3-7,9,13H,2,8,10H2,1H3,(H,20,23)
InChIKeyMOXPTZNPRRVEMR-UHFFFAOYSA-N
MW456.24 g/mol
LogP2.88
Rot. Bonds5

About [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate

[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate (PubChem CID 57009455) has the molecular formula C17H17IN2O5 and a molecular weight of 456.24 g/mol. Its IUPAC name is [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate.

Molecular Properties

Compound Name[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate
PubChem CID57009455
Molecular FormulaC17H17IN2O5
Molecular Weight456.24 g/mol
Exact Mass456.02
IUPAC Name[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate
SMILESCCC(=O)C(=O)OC1=NC=C(I)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H17IN2O5/c1-2-14(21)16(22)25-15-13(8-12(18)9-19-15)20-17(23)24-10-11-6-4-3-5-7-11/h3-7,9,13H,2,8,10H2,1H3,(H,20,23)
InChIKeyMOXPTZNPRRVEMR-UHFFFAOYSA-N
XLogP2.88
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate
CID 57184032
[5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate
CID 56974347
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate
CID 139311262
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-[(1S,2S,3S,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 171422180
benzyl N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)carbamate
CID 110751410
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702

Frequently Asked Questions

What is the IUPAC name of [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate?
The IUPAC name of [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate (CID 57009455) is [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate.
What is the SMILES notation for [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate?
The canonical SMILES for [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate is CCC(=O)C(=O)OC1=NC=C(I)CC1NC(=O)OCc1ccccc1.
What is the InChIKey of [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate?
The InChIKey is MOXPTZNPRRVEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O5/c1-2-14(21)16(22)25-15-13(8-12(18)9-19-15)20-17(23)24-10-11-6-4-3-5-7-11/h3-7,9,13H,2,8,10H2,1H3,(H,20,23).
What are the key properties of [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate?
[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate has a molecular weight of 456.24 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate is sourced from PubChem (CID 57009455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).