tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate

C24H34FN3O4 — CID 153151968

IUPACtert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(=O)CNC(=O)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C24H34FN3O4/c1-15-14-28(23(31)32-24(3,4)5)16(2)13-27(15)21(17-8-10-19(25)11-9-17)20(29)12-26-22(30)18-6-7-18/h8-11,15-16,18,21H,6-7,12-14H2,1-5H3,(H,26,30)/t15-,16+,21?/m1/s1
InChIKeyWAQUQNFUBKWIJP-ZQIYAJFXSA-N
MW447.55 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 153151968) has the molecular formula C24H34FN3O4 and a molecular weight of 447.55 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID153151968
Molecular FormulaC24H34FN3O4
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Nametert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(=O)CNC(=O)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C24H34FN3O4/c1-15-14-28(23(31)32-24(3,4)5)16(2)13-27(15)21(17-8-10-19(25)11-9-17)20(29)12-26-22(30)18-6-7-18/h8-11,15-16,18,21H,6-7,12-14H2,1-5H3,(H,26,30)/t15-,16+,21?/m1/s1
InChIKeyWAQUQNFUBKWIJP-ZQIYAJFXSA-N
XLogP3.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate (CID 153151968) is tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(=O)CNC(=O)C1CC1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is WAQUQNFUBKWIJP-ZQIYAJFXSA-N. The full InChI is InChI=1S/C24H34FN3O4/c1-15-14-28(23(31)32-24(3,4)5)16(2)13-27(15)21(17-8-10-19(25)11-9-17)20(29)12-26-22(30)18-6-7-18/h8-11,15-16,18,21H,6-7,12-14H2,1-5H3,(H,26,30)/t15-,16+,21?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 153151968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).