tert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate

C23H34FN5O3 — CID 175933151

IUPACtert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(C(=O)NN=C(N)C2CC2)c2ccc(F)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H34FN5O3/c1-14-13-29(22(31)32-23(3,4)5)15(2)12-28(14)19(16-8-10-18(24)11-9-16)21(30)27-26-20(25)17-6-7-17/h8-11,14-15,17,19H,6-7,12-13H2,1-5H3,(H2,25,26)(H,27,30)/t14-,15-,19?/m0/s1
InChIKeyPPXCGKBYMQNFFW-YIYRCGFGSA-N
MW447.56 g/mol
LogP2.99
Rot. Bonds5

About tert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175933151) has the molecular formula C23H34FN5O3 and a molecular weight of 447.56 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID175933151
Molecular FormulaC23H34FN5O3
Molecular Weight447.56 g/mol
Exact Mass447.26
IUPAC Nametert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(C(=O)NN=C(N)C2CC2)c2ccc(F)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H34FN5O3/c1-14-13-29(22(31)32-23(3,4)5)15(2)12-28(14)19(16-8-10-18(24)11-9-16)21(30)27-26-20(25)17-6-7-17/h8-11,14-15,17,19H,6-7,12-13H2,1-5H3,(H2,25,26)(H,27,30)/t14-,15-,19?/m0/s1
InChIKeyPPXCGKBYMQNFFW-YIYRCGFGSA-N
XLogP2.99
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (CID 175933151) is tert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@H]1CN(C(C(=O)NN=C(N)C2CC2)c2ccc(F)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is PPXCGKBYMQNFFW-YIYRCGFGSA-N. The full InChI is InChI=1S/C23H34FN5O3/c1-14-13-29(22(31)32-23(3,4)5)15(2)12-28(14)19(16-8-10-18(24)11-9-16)21(30)27-26-20(25)17-6-7-17/h8-11,14-15,17,19H,6-7,12-13H2,1-5H3,(H2,25,26)(H,27,30)/t14-,15-,19?/m0/s1.
What are the key properties of tert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175933151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).