(1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide

C18H20N2O2 — CID 119070473

IUPAC(1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
SMILESO=C(NCCc1nc2ccccc2o1)C1[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C18H20N2O2/c21-18(17-15-10-5-6-11(9-10)16(15)17)19-8-7-14-20-12-3-1-2-4-13(12)22-14/h1-4,10-11,15-17H,5-9H2,(H,19,21)/t10-,11+,15+,16-,17?
InChIKeyZMFMOBFCGJRRDW-ITMWHYJESA-N
MW296.37 g/mol
LogP2.78
Rot. Bonds4

About (1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide

(1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide (PubChem CID 119070473) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
PubChem CID119070473
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
SMILESO=C(NCCc1nc2ccccc2o1)C1[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C18H20N2O2/c21-18(17-15-10-5-6-11(9-10)16(15)17)19-8-7-14-20-12-3-1-2-4-13(12)22-14/h1-4,10-11,15-17H,5-9H2,(H,19,21)/t10-,11+,15+,16-,17?
InChIKeyZMFMOBFCGJRRDW-ITMWHYJESA-N
XLogP2.78
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzoxazol-2-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110741831
(3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide
CID 157014343
N-[2-(1,3-benzoxazol-2-yl)ethyl]-1-propanoylpiperidine-4-carboxamide
CID 118764984
N-[2-(1,3-benzoxazol-2-yl)ethyl]-1-methylpiperidine-3-carboxamide
CID 91766973
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-phenylacetamide
CID 110711803
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-bromobenzamide
CID 110711791
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 125172224
N-(1,3-benzoxazol-2-ylmethyl)cyclohexanecarboxamide
CID 110711622
N-[2-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 110475867
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 110711801
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3-fluorobenzamide
CID 110711789
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide?
The IUPAC name of (1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide (CID 119070473) is (1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide.
What is the SMILES notation for (1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide?
The canonical SMILES for (1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide is O=C(NCCc1nc2ccccc2o1)C1[C@@H]2[C@H]3CC[C@H](C3)[C@H]12.
What is the InChIKey of (1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide?
The InChIKey is ZMFMOBFCGJRRDW-ITMWHYJESA-N. The full InChI is InChI=1S/C18H20N2O2/c21-18(17-15-10-5-6-11(9-10)16(15)17)19-8-7-14-20-12-3-1-2-4-13(12)22-14/h1-4,10-11,15-17H,5-9H2,(H,19,21)/t10-,11+,15+,16-,17?.
What are the key properties of (1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide?
(1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide has a molecular weight of 296.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide is sourced from PubChem (CID 119070473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).