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

C19H21IN2O5 — CID 57184032

IUPAC[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate
SMILESCC(C)(C)C(=O)C(=O)OC1=NC=C(I)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21IN2O5/c1-19(2,3)15(23)17(24)27-16-14(9-13(20)10-21-16)22-18(25)26-11-12-7-5-4-6-8-12/h4-8,10,14H,9,11H2,1-3H3,(H,22,25)
InChIKeyVCVPMOBZIPOGCH-UHFFFAOYSA-N
MW484.29 g/mol
LogP3.52
Rot. Bonds4

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

[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate (PubChem CID 57184032) has the molecular formula C19H21IN2O5 and a molecular weight of 484.29 g/mol. Its IUPAC name is [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate.

Molecular Properties

Compound Name[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate
PubChem CID57184032
Molecular FormulaC19H21IN2O5
Molecular Weight484.29 g/mol
Exact Mass484.05
IUPAC Name[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate
SMILESCC(C)(C)C(=O)C(=O)OC1=NC=C(I)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21IN2O5/c1-19(2,3)15(23)17(24)27-16-14(9-13(20)10-21-16)22-18(25)26-11-12-7-5-4-6-8-12/h4-8,10,14H,9,11H2,1-3H3,(H,22,25)
InChIKeyVCVPMOBZIPOGCH-UHFFFAOYSA-N
XLogP3.52
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 53.52
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] 2-oxobutanoate
CID 57009455
[5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate
CID 56974347
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679
benzyl N-(5-hydroxy-2-oxo-4,5-dihydro-3H-pyridin-3-yl)carbamate
CID 67806769
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
[(3R)-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174824904
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972

Frequently Asked Questions

What is the IUPAC name of [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate?
The IUPAC name of [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate (CID 57184032) is [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate.
What is the SMILES notation for [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate?
The canonical SMILES for [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate is CC(C)(C)C(=O)C(=O)OC1=NC=C(I)CC1NC(=O)OCc1ccccc1.
What is the InChIKey of [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate?
The InChIKey is VCVPMOBZIPOGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O5/c1-19(2,3)15(23)17(24)27-16-14(9-13(20)10-21-16)22-18(25)26-11-12-7-5-4-6-8-12/h4-8,10,14H,9,11H2,1-3H3,(H,22,25).
What are the key properties of [5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate?
[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate has a molecular weight of 484.29 g/mol, XLogP of 3.52, 4 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] 3,3-dimethyl-2-oxobutanoate is sourced from PubChem (CID 57184032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).