ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate

C18H29NO2 — CID 124528714

IUPACethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2=CC[C@H]3C[C@H]2C3(C)C)CC1
InChIInChI=1S/C18H29NO2/c1-4-21-17(20)13-7-9-19(10-8-13)12-14-5-6-15-11-16(14)18(15,2)3/h5,13,15-16H,4,6-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyILYQOLKXNNOKLB-JKSUJKDBSA-N
MW291.44 g/mol
LogP3.25
Rot. Bonds4

About ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate

ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate (PubChem CID 124528714) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate
PubChem CID124528714
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nameethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2=CC[C@H]3C[C@H]2C3(C)C)CC1
InChIInChI=1S/C18H29NO2/c1-4-21-17(20)13-7-9-19(10-8-13)12-14-5-6-15-11-16(14)18(15,2)3/h5,13,15-16H,4,6-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyILYQOLKXNNOKLB-JKSUJKDBSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

[1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]piperidin-4-yl]methanamine
CID 69455483
(3R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-3-amine
CID 142325880
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 10106780
ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate
CID 791307
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate
CID 6428970
ethyl 1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylate
CID 50896519
ethyl 1-[(3-ethoxycarbonylfuran-2-yl)methyl]piperidine-4-carboxylate
CID 51072756
ethyl 1-[[(2S)-2-methyloxiran-2-yl]methyl]piperidine-4-carboxylate
CID 86604813

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate (CID 124528714) is ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC2=CC[C@H]3C[C@H]2C3(C)C)CC1.
What is the InChIKey of ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate?
The InChIKey is ILYQOLKXNNOKLB-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-21-17(20)13-7-9-19(10-8-13)12-14-5-6-15-11-16(14)18(15,2)3/h5,13,15-16H,4,6-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate?
ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate has a molecular weight of 291.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 124528714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).