ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate

C15H27NO2 — CID 98076218

IUPACethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate
SMILESCCOC(=O)CCN[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H27NO2/c1-5-18-13(17)7-9-16-12-10-11-6-8-15(12,4)14(11,2)3/h11-12,16H,5-10H2,1-4H3/t11-,12-,15-/m1/s1
InChIKeyJXASZUFNENRORF-LALPHHSUSA-N
MW253.39 g/mol
LogP2.74
Rot. Bonds5

About ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate

ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate (PubChem CID 98076218) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate
PubChem CID98076218
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nameethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate
SMILESCCOC(=O)CCN[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H27NO2/c1-5-18-13(17)7-9-16-12-10-11-6-8-15(12,4)14(11,2)3/h11-12,16H,5-10H2,1-4H3/t11-,12-,15-/m1/s1
InChIKeyJXASZUFNENRORF-LALPHHSUSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate
CID 60660753
(1S,2R,4R)-1,7,7-trimethyl-N-propylbicyclo[2.2.1]heptan-2-amine
CID 124572596
(1S,4S)-1,7,7-trimethyl-N-propylbicyclo[2.2.1]heptan-2-amine
CID 55268656
(1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 101269305
N,N-diethyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]acetamide
CID 112683498
(1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 124572600
ethyl N-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]carbamate
CID 99952297
4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-1-ol
CID 106841082
N-(3-butoxypropyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115572582
sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol
CID 71439540
N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide
CID 50936438
N-methyl-2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]acetamide
CID 103951928

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate (CID 98076218) is ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate is CCOC(=O)CCN[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate?
The InChIKey is JXASZUFNENRORF-LALPHHSUSA-N. The full InChI is InChI=1S/C15H27NO2/c1-5-18-13(17)7-9-16-12-10-11-6-8-15(12,4)14(11,2)3/h11-12,16H,5-10H2,1-4H3/t11-,12-,15-/m1/s1.
What are the key properties of ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate?
ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate has a molecular weight of 253.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate is sourced from PubChem (CID 98076218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).