tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate

C18H23FN2O3 — CID 176805538

IUPACtert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate
SMILES[C-]#[N+]CC1(N(CC(O)c2cccc(F)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23FN2O3/c1-17(2,3)24-16(23)21(18(8-9-18)12-20-4)11-15(22)13-6-5-7-14(19)10-13/h5-7,10,15,22H,8-9,11-12H2,1-3H3
InChIKeyIRPPLYLBVWGAEJ-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate

tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate (PubChem CID 176805538) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate
PubChem CID176805538
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Nametert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate
SMILES[C-]#[N+]CC1(N(CC(O)c2cccc(F)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23FN2O3/c1-17(2,3)24-16(23)21(18(8-9-18)12-20-4)11-15(22)13-6-5-7-14(19)10-13/h5-7,10,15,22H,8-9,11-12H2,1-3H3
InChIKeyIRPPLYLBVWGAEJ-UHFFFAOYSA-N
XLogP3.55
TPSA54.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate
CID 168982432
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
tert-butyl N-[1-(3-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860969
tert-butyl N-[(3R)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate
CID 154648435
tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate
CID 155695819
1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 105078293
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate
CID 67441214
2-[[2-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 138003566
tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate
CID 114239643
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 170172314
1-cyclopropyl-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]ethanol
CID 111858572

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate (CID 176805538) is tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate is [C-]#[N+]CC1(N(CC(O)c2cccc(F)c2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate?
The InChIKey is IRPPLYLBVWGAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-17(2,3)24-16(23)21(18(8-9-18)12-20-4)11-15(22)13-6-5-7-14(19)10-13/h5-7,10,15,22H,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate?
tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate has a molecular weight of 334.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate is sourced from PubChem (CID 176805538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).