tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate

C18H23FN2O3 — CID 59367875

IUPACtert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+]C1(C(O)c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23FN2O3/c1-17(2,3)24-16(23)21-11-9-18(20-4,10-12-21)15(22)13-5-7-14(19)8-6-13/h5-8,15,22H,9-12H2,1-3H3
InChIKeyZKLDWPBETFQEDY-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate

tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate (PubChem CID 59367875) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate
PubChem CID59367875
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Nametert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+]C1(C(O)c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23FN2O3/c1-17(2,3)24-16(23)21-11-9-18(20-4,10-12-21)15(22)13-5-7-14(19)8-6-13/h5-8,15,22H,9-12H2,1-3H3
InChIKeyZKLDWPBETFQEDY-UHFFFAOYSA-N
XLogP3.55
TPSA54.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 130404438
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl 4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830
tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate
CID 163385674
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate
CID 90100009
tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate
CID 158931018
tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate
CID 140729112
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate (CID 59367875) is tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate is [C-]#[N+]C1(C(O)c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate?
The InChIKey is ZKLDWPBETFQEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-17(2,3)24-16(23)21-11-9-18(20-4,10-12-21)15(22)13-5-7-14(19)8-6-13/h5-8,15,22H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate?
tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate is sourced from PubChem (CID 59367875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).