tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate

C19H31FN2O3 — CID 155957664

IUPACtert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(NC(=O)C2(CCF)CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H31FN2O3/c1-5-6-19(21-15(23)18(7-8-18)9-12-20)10-13-22(14-11-19)16(24)25-17(2,3)4/h5H,1,6-14H2,2-4H3,(H,21,23)
InChIKeyVXRHFKLFNWAIAI-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.59
Rot. Bonds6

About tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate

tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate (PubChem CID 155957664) has the molecular formula C19H31FN2O3 and a molecular weight of 354.47 g/mol. Its IUPAC name is tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate
PubChem CID155957664
Molecular FormulaC19H31FN2O3
Molecular Weight354.47 g/mol
Exact Mass354.23
IUPAC Nametert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(NC(=O)C2(CCF)CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H31FN2O3/c1-5-6-19(21-15(23)18(7-8-18)9-12-20)10-13-22(14-11-19)16(24)25-17(2,3)4/h5H,1,6-14H2,2-4H3,(H,21,23)
InChIKeyVXRHFKLFNWAIAI-UHFFFAOYSA-N
XLogP3.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 53417926
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
tert-butyl 4-hydroxy-4-pent-4-enylpiperidine-1-carboxylate
CID 176766440
tert-butyl 4-[(E)-2-methoxyethenyl]-4-prop-2-enylazepane-1-carboxylate
CID 176829815
tert-butyl N-(1-prop-2-enylcyclopentyl)carbamate
CID 91758204
1-O-tert-butyl 3-O-methyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 67479344
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 4-(chlorooxymethyl)-4-fluoropiperidine-1-carboxylate
CID 70885046
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 4-formyl-3-methyl-4-prop-2-enylpiperidine-1-carboxylate
CID 176829864
1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane
CID 159476747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate (CID 155957664) is tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate is C=CCC1(NC(=O)C2(CCF)CC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is VXRHFKLFNWAIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN2O3/c1-5-6-19(21-15(23)18(7-8-18)9-12-20)10-13-22(14-11-19)16(24)25-17(2,3)4/h5H,1,6-14H2,2-4H3,(H,21,23).
What are the key properties of tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate?
tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 354.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 155957664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).