(2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide

C18H26FN3O3 — CID 72925389

IUPAC(2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CC)CN1Cc1ccc(OC)cc1F
InChIInChI=1S/C18H26FN3O3/c1-4-17(23)21-13-8-16(18(24)20-5-2)22(11-13)10-12-6-7-14(25-3)9-15(12)19/h6-7,9,13,16H,4-5,8,10-11H2,1-3H3,(H,20,24)(H,21,23)/t13-,16-/m0/s1
InChIKeyUIRBOYCPFUPZIN-BBRMVZONSA-N
MW351.42 g/mol
LogP1.44
Rot. Bonds7

About (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide (PubChem CID 72925389) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide
PubChem CID72925389
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Name(2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CC)CN1Cc1ccc(OC)cc1F
InChIInChI=1S/C18H26FN3O3/c1-4-17(23)21-13-8-16(18(24)20-5-2)22(11-13)10-12-6-7-14(25-3)9-15(12)19/h6-7,9,13,16H,4-5,8,10-11H2,1-3H3,(H,20,24)(H,21,23)/t13-,16-/m0/s1
InChIKeyUIRBOYCPFUPZIN-BBRMVZONSA-N
XLogP1.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
CID 72838677
(2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 72912307
N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methylpyrazolidine-3-carboxamide
CID 134079830
1-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-2-carboxamide
CID 102877782
(2S,4S)-4-amino-N-ethyl-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 56716883
(2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide
CID 72902813
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 42436955
1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide
CID 102876775
(2S,4R)-1-[(2-amino-3-pyridinyl)methyl]-N-ethyl-4-[(2-propan-2-yloxyacetyl)amino]pyrrolidine-2-carboxamide
CID 72864213
N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95717662
(2S,4R)-N-ethyl-4-[[2-(4-hydroxyphenyl)acetyl]amino]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 72880480
1-[(2-fluoro-4-methoxyphenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide
CID 102877786

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide (CID 72925389) is (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)CC)CN1Cc1ccc(OC)cc1F.
What is the InChIKey of (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide?
The InChIKey is UIRBOYCPFUPZIN-BBRMVZONSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-4-17(23)21-13-8-16(18(24)20-5-2)22(11-13)10-12-6-7-14(25-3)9-15(12)19/h6-7,9,13,16H,4-5,8,10-11H2,1-3H3,(H,20,24)(H,21,23)/t13-,16-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide has a molecular weight of 351.42 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72925389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).