(2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide

C14H18FN3O3 — CID 74250640

IUPAC(2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCCN2C(N)=O)cc1F
InChIInChI=1S/C14H18FN3O3/c1-21-12-5-4-9(7-10(12)15)8-17-13(19)11-3-2-6-18(11)14(16)20/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,20)(H,17,19)/t11-/m0/s1
InChIKeyUJUKVGCHHXSEOQ-NSHDSACASA-N
MW295.31 g/mol
LogP0.99
Rot. Bonds4

About (2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide

(2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 74250640) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is (2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
PubChem CID74250640
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name(2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCCN2C(N)=O)cc1F
InChIInChI=1S/C14H18FN3O3/c1-21-12-5-4-9(7-10(12)15)8-17-13(19)11-3-2-6-18(11)14(16)20/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,20)(H,17,19)/t11-/m0/s1
InChIKeyUJUKVGCHHXSEOQ-NSHDSACASA-N
XLogP0.99
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
N-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 82133842
2-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975161
1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 47022865
(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137100
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 55669481
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
(2R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79035338
2-[(5-fluoro-4-hydroxy-2-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 135337735
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 86777077
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 125119654
(2S)-2-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 131915667

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide (CID 74250640) is (2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide is COc1ccc(CNC(=O)[C@@H]2CCCN2C(N)=O)cc1F.
What is the InChIKey of (2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is UJUKVGCHHXSEOQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-21-12-5-4-9(7-10(12)15)8-17-13(19)11-3-2-6-18(11)14(16)20/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,20)(H,17,19)/t11-/m0/s1.
What are the key properties of (2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 295.31 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 74250640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).