[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate

C27H29F2N3O4 — CID 165138408

IUPAC[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)COC(=O)N1CCC1
InChIInChI=1S/C27H29F2N3O4/c28-20-14-23(32(15-20)24(33)16-36-27(35)31-11-4-12-31)26(34)30-25(18-5-2-1-3-6-18)19-9-10-21(17-7-8-17)22(29)13-19/h1-3,5-6,9-10,13,17,20,23,25H,4,7-8,11-12,14-16H2,(H,30,34)/t20-,23+,25+/m1/s1
InChIKeyZBJKDFXHZAMESX-PBXXJUDPSA-N
MW497.54 g/mol
LogP3.69
Rot. Bonds7

About [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate

[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate (PubChem CID 165138408) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate
PubChem CID165138408
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Name[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)COC(=O)N1CCC1
InChIInChI=1S/C27H29F2N3O4/c28-20-14-23(32(15-20)24(33)16-36-27(35)31-11-4-12-31)26(34)30-25(18-5-2-1-3-6-18)19-9-10-21(17-7-8-17)22(29)13-19/h1-3,5-6,9-10,13,17,20,23,25H,4,7-8,11-12,14-16H2,(H,30,34)/t20-,23+,25+/m1/s1
InChIKeyZBJKDFXHZAMESX-PBXXJUDPSA-N
XLogP3.69
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate?
The IUPAC name of [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate (CID 165138408) is [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate.
What is the SMILES notation for [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate?
The canonical SMILES for [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)COC(=O)N1CCC1.
What is the InChIKey of [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate?
The InChIKey is ZBJKDFXHZAMESX-PBXXJUDPSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c28-20-14-23(32(15-20)24(33)16-36-27(35)31-11-4-12-31)26(34)30-25(18-5-2-1-3-6-18)19-9-10-21(17-7-8-17)22(29)13-19/h1-3,5-6,9-10,13,17,20,23,25H,4,7-8,11-12,14-16H2,(H,30,34)/t20-,23+,25+/m1/s1.
What are the key properties of [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate?
[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate has a molecular weight of 497.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate is sourced from PubChem (CID 165138408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).