(4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate

C22H27FN6O2 — CID 145106899

IUPAC(4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILES[H]/N=C/n1ccnc(NC[C@H]2CCN(C(=O)OCc3ccc(C4CC4)cc3)C[C@H]2F)/c1=N\[H]
InChIInChI=1S/C22H27FN6O2/c23-19-12-28(22(30)31-13-15-1-3-16(4-2-15)17-5-6-17)9-7-18(19)11-27-21-20(25)29(14-24)10-8-26-21/h1-4,8,10,14,17-19,24-25H,5-7,9,11-13H2,(H,26,27)/b24-14+,25-20+/t18-,19-/m1/s1
InChIKeyNALGRALRVUXPFH-GKTBAPCZSA-N
MW426.50 g/mol
LogP3.10
Rot. Bonds7

About (4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate

(4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 145106899) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is (4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID145106899
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name(4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILES[H]/N=C/n1ccnc(NC[C@H]2CCN(C(=O)OCc3ccc(C4CC4)cc3)C[C@H]2F)/c1=N\[H]
InChIInChI=1S/C22H27FN6O2/c23-19-12-28(22(30)31-13-15-1-3-16(4-2-15)17-5-6-17)9-7-18(19)11-27-21-20(25)29(14-24)10-8-26-21/h1-4,8,10,14,17-19,24-25H,5-7,9,11-13H2,(H,26,27)/b24-14+,25-20+/t18-,19-/m1/s1
InChIKeyNALGRALRVUXPFH-GKTBAPCZSA-N
XLogP3.10
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate
CID 121415311
(3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate
CID 121415380
(4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 121415318
(4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate
CID 76581180
(4-methylphenyl)methyl (3S,4R)-4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate
CID 131727639
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59705396
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
(4-ethenylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate
CID 163928752
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335
benzyl (3R,4S)-3-fluoro-4-(methylamino)piperidine-1-carboxylate
CID 124547561

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 145106899) is (4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate is [H]/N=C/n1ccnc(NC[C@H]2CCN(C(=O)OCc3ccc(C4CC4)cc3)C[C@H]2F)/c1=N\[H].
What is the InChIKey of (4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is NALGRALRVUXPFH-GKTBAPCZSA-N. The full InChI is InChI=1S/C22H27FN6O2/c23-19-12-28(22(30)31-13-15-1-3-16(4-2-15)17-5-6-17)9-7-18(19)11-27-21-20(25)29(14-24)10-8-26-21/h1-4,8,10,14,17-19,24-25H,5-7,9,11-13H2,(H,26,27)/b24-14+,25-20+/t18-,19-/m1/s1.
What are the key properties of (4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
(4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 426.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 145106899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).