[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate

C28H31F2N3O4 — CID 165138529

IUPAC[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)COC(=O)N3CCC3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C28H31F2N3O4/c1-28(10-11-28)21-9-8-19(14-22(21)30)25(18-6-3-2-4-7-18)31-26(35)23-15-20(29)16-33(23)24(34)17-37-27(36)32-12-5-13-32/h2-4,6-9,14,20,23,25H,5,10-13,15-17H2,1H3,(H,31,35)/t20-,23+,25+/m1/s1
InChIKeyQKTUCWSRFBPXFG-PBXXJUDPSA-N
MW511.57 g/mol
LogP3.86
Rot. Bonds7

About [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate

[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate (PubChem CID 165138529) has the molecular formula C28H31F2N3O4 and a molecular weight of 511.57 g/mol. Its IUPAC name is [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate
PubChem CID165138529
Molecular FormulaC28H31F2N3O4
Molecular Weight511.57 g/mol
Exact Mass511.23
IUPAC Name[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)COC(=O)N3CCC3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C28H31F2N3O4/c1-28(10-11-28)21-9-8-19(14-22(21)30)25(18-6-3-2-4-7-18)31-26(35)23-15-20(29)16-33(23)24(34)17-37-27(36)32-12-5-13-32/h2-4,6-9,14,20,23,25H,5,10-13,15-17H2,1H3,(H,31,35)/t20-,23+,25+/m1/s1
InChIKeyQKTUCWSRFBPXFG-PBXXJUDPSA-N
XLogP3.86
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate?
The IUPAC name of [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate (CID 165138529) is [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate.
What is the SMILES notation for [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate?
The canonical SMILES for [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate is CC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)COC(=O)N3CCC3)c3ccccc3)cc2F)CC1.
What is the InChIKey of [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate?
The InChIKey is QKTUCWSRFBPXFG-PBXXJUDPSA-N. The full InChI is InChI=1S/C28H31F2N3O4/c1-28(10-11-28)21-9-8-19(14-22(21)30)25(18-6-3-2-4-7-18)31-26(35)23-15-20(29)16-33(23)24(34)17-37-27(36)32-12-5-13-32/h2-4,6-9,14,20,23,25H,5,10-13,15-17H2,1H3,(H,31,35)/t20-,23+,25+/m1/s1.
What are the key properties of [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate?
[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate has a molecular weight of 511.57 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate is sourced from PubChem (CID 165138529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).