(2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile

C21H22FN3O2 — CID 72697497

IUPAC(2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H22FN3O2/c22-17-11-18(12-23)25(13-17)21(26)20(24)10-15-6-8-19(9-7-15)27-14-16-4-2-1-3-5-16/h1-9,17-18,20H,10-11,13-14,24H2/t17-,18-,20-/m0/s1
InChIKeyMPZCONICLYEKDC-BJLQDIEVSA-N
MW367.42 g/mol
LogP2.60
Rot. Bonds6

About (2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 72697497) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID72697497
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H22FN3O2/c22-17-11-18(12-23)25(13-17)21(26)20(24)10-15-6-8-19(9-7-15)27-14-16-4-2-1-3-5-16/h1-9,17-18,20H,10-11,13-14,24H2/t17-,18-,20-/m0/s1
InChIKeyMPZCONICLYEKDC-BJLQDIEVSA-N
XLogP2.60
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 23645375
CID 23645375
CID 23648416
CID 23648416
CID 23648417
CID 23648417
CID 24755475
CID 24755475
CID 91895807
CID 91895807
CID 91895819
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CID 91895830
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CID 45379600
CID 45379600

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 72697497) is (2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is MPZCONICLYEKDC-BJLQDIEVSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-17-11-18(12-23)25(13-17)21(26)20(24)10-15-6-8-19(9-7-15)27-14-16-4-2-1-3-5-16/h1-9,17-18,20H,10-11,13-14,24H2/t17-,18-,20-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 367.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 72697497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).