(1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide

C17H21IN2O2 — CID 67996336

IUPAC(1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESCC1(C)[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(I)cc1)[C@H]2C(N)=O
InChIInChI=1S/C17H21IN2O2/c1-17(2)11-7-8-12(17)14(13(11)15(19)21)16(22)20-10-5-3-9(18)4-6-10/h3-6,11-14H,7-8H2,1-2H3,(H2,19,21)(H,20,22)/t11-,12+,13+,14-/m1/s1
InChIKeyPOZYTCMOBXAZIW-ZOBORPQBSA-N
MW412.27 g/mol
LogP3.01
Rot. Bonds3

About (1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide

(1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide (PubChem CID 67996336) has the molecular formula C17H21IN2O2 and a molecular weight of 412.27 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide
PubChem CID67996336
Molecular FormulaC17H21IN2O2
Molecular Weight412.27 g/mol
Exact Mass412.06
IUPAC Name(1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESCC1(C)[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(I)cc1)[C@H]2C(N)=O
InChIInChI=1S/C17H21IN2O2/c1-17(2)11-7-8-12(17)14(13(11)15(19)21)16(22)20-10-5-3-9(18)4-6-10/h3-6,11-14H,7-8H2,1-2H3,(H2,19,21)(H,20,22)/t11-,12+,13+,14-/m1/s1
InChIKeyPOZYTCMOBXAZIW-ZOBORPQBSA-N
XLogP3.01
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 123688836
(1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67995859
N-(4-iodophenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79600560
(1R,4Z,8E,12R)-N-(4-iodophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 11891872
2-N-(4-bromophenyl)-3-(1-methylcyclopropyl)cyclohexane-1,2-dicarboxamide
CID 138655724
(1R,2S,3S,4R)-3-[(4-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124577960
4-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788351
3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide
CID 12546345
(1S,2S,3R,4R)-3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11907052
N-(4-iodophenyl)acetamide
CID 12147
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
3-N-(4-bromophenyl)-1-tert-butylbicyclo[2.2.0]hexane-2,3-dicarboxamide
CID 123784150

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide (CID 67996336) is (1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide is CC1(C)[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(I)cc1)[C@H]2C(N)=O.
What is the InChIKey of (1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide?
The InChIKey is POZYTCMOBXAZIW-ZOBORPQBSA-N. The full InChI is InChI=1S/C17H21IN2O2/c1-17(2)11-7-8-12(17)14(13(11)15(19)21)16(22)20-10-5-3-9(18)4-6-10/h3-6,11-14H,7-8H2,1-2H3,(H2,19,21)(H,20,22)/t11-,12+,13+,14-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide?
(1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide has a molecular weight of 412.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide is sourced from PubChem (CID 67996336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).