N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide

C16H21IN2O2 — CID 70340142

IUPACN-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N[C@H]1CCN(c2ccc(I)cc2)C1=O
InChIInChI=1S/C16H21IN2O2/c1-16(2,3)10-14(20)18-13-8-9-19(15(13)21)12-6-4-11(17)5-7-12/h4-7,13H,8-10H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyNSJKGOGBUBFXJF-ZDUSSCGKSA-N
MW400.26 g/mol
LogP2.95
Rot. Bonds3

About N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide

N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide (PubChem CID 70340142) has the molecular formula C16H21IN2O2 and a molecular weight of 400.26 g/mol. Its IUPAC name is N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide
PubChem CID70340142
Molecular FormulaC16H21IN2O2
Molecular Weight400.26 g/mol
Exact Mass400.06
IUPAC NameN-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N[C@H]1CCN(c2ccc(I)cc2)C1=O
InChIInChI=1S/C16H21IN2O2/c1-16(2,3)10-14(20)18-13-8-9-19(15(13)21)12-6-4-11(17)5-7-12/h4-7,13H,8-10H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyNSJKGOGBUBFXJF-ZDUSSCGKSA-N
XLogP2.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 71839103
2,2-dimethyl-4-oxo-4-[(2-oxo-1-phenylpiperidin-3-yl)amino]butanoic acid
CID 119133851
(3S)-4,4,4-trifluoro-3-hydroxy-N-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-3-phenylbutanamide
CID 97260330
(3R)-4,4,4-trifluoro-3-hydroxy-N-[(3R)-2-oxo-1-phenylpyrrolidin-3-yl]-3-phenylbutanamide
CID 97260329
(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride
CID 119802744
N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]-2-(cyclopropylmethylamino)acetamide
CID 119798470
N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]-4-(methylamino)butanamide
CID 119798450
7-amino-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]heptanamide;hydrochloride
CID 119802718
1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea
CID 71838832
3-amino-N-(2-oxo-1-phenylpyrrolidin-3-yl)butanamide;hydrochloride
CID 119781200
1-[1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea
CID 53014855
1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea
CID 95051247

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide (CID 70340142) is N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N[C@H]1CCN(c2ccc(I)cc2)C1=O.
What is the InChIKey of N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide?
The InChIKey is NSJKGOGBUBFXJF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21IN2O2/c1-16(2,3)10-14(20)18-13-8-9-19(15(13)21)12-6-4-11(17)5-7-12/h4-7,13H,8-10H2,1-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide?
N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide has a molecular weight of 400.26 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 70340142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).