[4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate

C23H22F2N4O4 — CID 90656785

IUPAC[4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C23H22F2N4O4/c24-17-8-16(9-18(25)10-17)15-5-3-14(4-6-15)13-33-23(32)29-7-1-2-20(29)22(31)28-19(12-26)11-21(27)30/h3-6,8-10,19-20H,1-2,7,11,13H2,(H2,27,30)(H,28,31)/t19-,20-/m0/s1
InChIKeyIGRMIURYVOXHOC-PMACEKPBSA-N
MW456.45 g/mol
LogP2.62
Rot. Bonds7

About [4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate

[4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90656785) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is [4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID90656785
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Name[4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C23H22F2N4O4/c24-17-8-16(9-18(25)10-17)15-5-3-14(4-6-15)13-33-23(32)29-7-1-2-20(29)22(31)28-19(12-26)11-21(27)30/h3-6,8-10,19-20H,1-2,7,11,13H2,(H2,27,30)(H,28,31)/t19-,20-/m0/s1
InChIKeyIGRMIURYVOXHOC-PMACEKPBSA-N
XLogP2.62
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59044320
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 127042684
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
benzyl 2-[[1-(2-amino-2-oxoethoxy)-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 23316648
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
3-[[1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 23577020
(3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 90791601
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 67268662
CID 145362150
CID 145362150
benzyl (2R)-2-[[(2S)-1-(2-amino-2-oxoethoxy)-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 57251390

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of [4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 90656785) is [4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for [4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate is N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cc(F)cc(F)c2)cc1.
What is the InChIKey of [4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IGRMIURYVOXHOC-PMACEKPBSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c24-17-8-16(9-18(25)10-17)15-5-3-14(4-6-15)13-33-23(32)29-7-1-2-20(29)22(31)28-19(12-26)11-21(27)30/h3-6,8-10,19-20H,1-2,7,11,13H2,(H2,27,30)(H,28,31)/t19-,20-/m0/s1.
What are the key properties of [4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?
[4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 456.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90656785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).