tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate

C18H26FN5O4 — CID 143030717

IUPACtert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N(N)/C=C(\N)CO)cc2F)CC1=O
InChIInChI=1S/C18H26FN5O4/c1-18(2,3)28-17(27)23-7-6-22(10-16(23)26)15-5-4-13(8-14(15)19)24(21)9-12(20)11-25/h4-5,8-9,25H,6-7,10-11,20-21H2,1-3H3/b12-9-
InChIKeyMMVSGXWVIBZPIM-XFXZXTDPSA-N
MW395.44 g/mol
LogP0.88
Rot. Bonds4

About tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate

tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate (PubChem CID 143030717) has the molecular formula C18H26FN5O4 and a molecular weight of 395.44 g/mol. Its IUPAC name is tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate
PubChem CID143030717
Molecular FormulaC18H26FN5O4
Molecular Weight395.44 g/mol
Exact Mass395.20
IUPAC Nametert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N(N)/C=C(\N)CO)cc2F)CC1=O
InChIInChI=1S/C18H26FN5O4/c1-18(2,3)28-17(27)23-7-6-22(10-16(23)26)15-5-4-13(8-14(15)19)24(21)9-12(20)11-25/h4-5,8-9,25H,6-7,10-11,20-21H2,1-3H3/b12-9-
InChIKeyMMVSGXWVIBZPIM-XFXZXTDPSA-N
XLogP0.88
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane
CID 143030727
tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate
CID 143030755
O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate
CID 143030674
O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate
CID 143096274
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 54399053
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712
tert-butyl 4-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]piperazine-1-carboxylate
CID 162443568
methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
CID 66700410
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 146551877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate (CID 143030717) is tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N(N)/C=C(\N)CO)cc2F)CC1=O.
What is the InChIKey of tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate?
The InChIKey is MMVSGXWVIBZPIM-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H26FN5O4/c1-18(2,3)28-17(27)23-7-6-22(10-16(23)26)15-5-4-13(8-14(15)19)24(21)9-12(20)11-25/h4-5,8-9,25H,6-7,10-11,20-21H2,1-3H3/b12-9-.
What are the key properties of tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate?
tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate is sourced from PubChem (CID 143030717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).