propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate

C20H22INO3 — CID 56595741

IUPACpropan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESCC(C)OC(=O)C1C(C(=O)Nc2ccc(I)cc2)C2C=CC1C21CC1
InChIInChI=1S/C20H22INO3/c1-11(2)25-19(24)17-15-8-7-14(20(15)9-10-20)16(17)18(23)22-13-5-3-12(21)4-6-13/h3-8,11,14-17H,9-10H2,1-2H3,(H,22,23)
InChIKeyNYRAEOZMWJRHPP-UHFFFAOYSA-N
MW451.30 g/mol
LogP4.01
Rot. Bonds4

About propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate

propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (PubChem CID 56595741) has the molecular formula C20H22INO3 and a molecular weight of 451.30 g/mol. Its IUPAC name is propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
PubChem CID56595741
Molecular FormulaC20H22INO3
Molecular Weight451.30 g/mol
Exact Mass451.06
IUPAC Namepropan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESCC(C)OC(=O)C1C(C(=O)Nc2ccc(I)cc2)C2C=CC1C21CC1
InChIInChI=1S/C20H22INO3/c1-11(2)25-19(24)17-15-8-7-14(20(15)9-10-20)16(17)18(23)22-13-5-3-12(21)4-6-13/h3-8,11,14-17H,9-10H2,1-2H3,(H,22,23)
InChIKeyNYRAEOZMWJRHPP-UHFFFAOYSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4R)-3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11907052
3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 123511864
(1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 51018821
(1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 11903977
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(3-methoxypropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495743
(1S,2R,3R,4R)-2-N-(4-bromophenyl)-3-N-[5-(diethylamino)pentan-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495379
tert-butyl N-[3-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propyl]carbamate
CID 67496376
N-(4-iodophenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79600560
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495181
methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 87167296
(1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496407
methyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 67495771

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The IUPAC name of propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (CID 56595741) is propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is CC(C)OC(=O)C1C(C(=O)Nc2ccc(I)cc2)C2C=CC1C21CC1.
What is the InChIKey of propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The InChIKey is NYRAEOZMWJRHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22INO3/c1-11(2)25-19(24)17-15-8-7-14(20(15)9-10-20)16(17)18(23)22-13-5-3-12(21)4-6-13/h3-8,11,14-17H,9-10H2,1-2H3,(H,22,23).
What are the key properties of propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate has a molecular weight of 451.30 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 56595741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).