cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate

C17H25NO3 — CID 100625707

IUPACcyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate
SMILESO=C(CNC(=O)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12)OC1CCCCC1
InChIInChI=1S/C17H25NO3/c19-13(21-12-4-2-1-3-5-12)9-18-17(20)16-14-10-6-7-11(8-10)15(14)16/h10-12,14-16H,1-9H2,(H,18,20)/t10-,11-,14-,15-/m0/s1
InChIKeyPURITXUCVWCVJI-GVARAGBVSA-N
MW291.39 g/mol
LogP2.27
Rot. Bonds4

About cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate

cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate (PubChem CID 100625707) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate
PubChem CID100625707
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namecyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate
SMILESO=C(CNC(=O)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12)OC1CCCCC1
InChIInChI=1S/C17H25NO3/c19-13(21-12-4-2-1-3-5-12)9-18-17(20)16-14-10-6-7-11(8-10)15(14)16/h10-12,14-16H,1-9H2,(H,18,20)/t10-,11-,14-,15-/m0/s1
InChIKeyPURITXUCVWCVJI-GVARAGBVSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate?
The IUPAC name of cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate (CID 100625707) is cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate.
What is the SMILES notation for cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate?
The canonical SMILES for cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate is O=C(CNC(=O)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate?
The InChIKey is PURITXUCVWCVJI-GVARAGBVSA-N. The full InChI is InChI=1S/C17H25NO3/c19-13(21-12-4-2-1-3-5-12)9-18-17(20)16-14-10-6-7-11(8-10)15(14)16/h10-12,14-16H,1-9H2,(H,18,20)/t10-,11-,14-,15-/m0/s1.
What are the key properties of cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate?
cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate has a molecular weight of 291.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetate is sourced from PubChem (CID 100625707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).