(2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide

C19H28FN3O3 — CID 72838113

IUPAC(2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CCOC)CN1Cc1ccc(F)cc1C
InChIInChI=1S/C19H28FN3O3/c1-4-21-19(25)17-10-16(22-18(24)7-8-26-3)12-23(17)11-14-5-6-15(20)9-13(14)2/h5-6,9,16-17H,4,7-8,10-12H2,1-3H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
InChIKeyYIBJFSCROPWHED-IRXDYDNUSA-N
MW365.45 g/mol
LogP1.37
Rot. Bonds8

About (2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide (PubChem CID 72838113) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide
PubChem CID72838113
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name(2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CCOC)CN1Cc1ccc(F)cc1C
InChIInChI=1S/C19H28FN3O3/c1-4-21-19(25)17-10-16(22-18(24)7-8-26-3)12-23(17)11-14-5-6-15(20)9-13(14)2/h5-6,9,16-17H,4,7-8,10-12H2,1-3H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
InChIKeyYIBJFSCROPWHED-IRXDYDNUSA-N
XLogP1.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Smac peptido-mimetic 1
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1-Pyrrolidineacetamide, N-[(2-fluorophenyl)methyl]-|A-methyl-2,5-dioxo-, (|AR)-
CID 155213179
5-fluoro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
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N-(S)-Pyrrolidin-3-yl-N-(2-trifluoromethyl-benzyl)-isobutyramide
CID 11602095
(2S,3R)-2-amino-1-(5-fluoroisoindolin-2-yl)-3-methylpentan-1-one
CID 24894026
(2S)-1-ethyl-5-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 49864952
D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide
CID 25011733
N-(sec-butyl)-1-(4-methylbenzyl)-5-oxoprolinamide
CID 3237270
1-cyclohexyl-N-(4-fluorobenzyl)-5-oxoprolinamide
CID 3238333
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CID 3241770

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide (CID 72838113) is (2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)CCOC)CN1Cc1ccc(F)cc1C.
What is the InChIKey of (2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide?
The InChIKey is YIBJFSCROPWHED-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-4-21-19(25)17-10-16(22-18(24)7-8-26-3)12-23(17)11-14-5-6-15(20)9-13(14)2/h5-6,9,16-17H,4,7-8,10-12H2,1-3H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide has a molecular weight of 365.45 g/mol, XLogP of 1.37, 8 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-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72838113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).