3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide

C14H13ClIN3O2 — CID 45257028

IUPAC3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc(Cl)cc(I)c1
InChIInChI=1S/C14H13ClIN3O2/c15-10-4-9(5-11(16)6-10)14(21)18-8-13(20)19-3-1-2-12(19)7-17/h4-6,12H,1-3,8H2,(H,18,21)/t12-/m0/s1
InChIKeyVHBGZTNZJLRJST-LBPRGKRZSA-N
MW417.63 g/mol
LogP2.19
Rot. Bonds3

About 3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide

3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide (PubChem CID 45257028) has the molecular formula C14H13ClIN3O2 and a molecular weight of 417.63 g/mol. Its IUPAC name is 3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide
PubChem CID45257028
Molecular FormulaC14H13ClIN3O2
Molecular Weight417.63 g/mol
Exact Mass416.97
IUPAC Name3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc(Cl)cc(I)c1
InChIInChI=1S/C14H13ClIN3O2/c15-10-4-9(5-11(16)6-10)14(21)18-8-13(20)19-3-1-2-12(19)7-17/h4-6,12H,1-3,8H2,(H,18,21)/t12-/m0/s1
InChIKeyVHBGZTNZJLRJST-LBPRGKRZSA-N
XLogP2.19
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 90655557
1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 81323643
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 71667510
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 78145412
8-chloro-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 78145350
3-iodo-N-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 59282800
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
(2R)-1-[2-[(3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 78920198
3-bromo-5-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 113286153
N-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]benzamide
CID 11667534

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide?
The IUPAC name of 3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide (CID 45257028) is 3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide.
What is the SMILES notation for 3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide?
The canonical SMILES for 3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc(Cl)cc(I)c1.
What is the InChIKey of 3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide?
The InChIKey is VHBGZTNZJLRJST-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13ClIN3O2/c15-10-4-9(5-11(16)6-10)14(21)18-8-13(20)19-3-1-2-12(19)7-17/h4-6,12H,1-3,8H2,(H,18,21)/t12-/m0/s1.
What are the key properties of 3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide?
3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide has a molecular weight of 417.63 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide is sourced from PubChem (CID 45257028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).