(2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide

C16H19NO2 — CID 123906266

IUPAC(2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)C1=CC=C2C1=CC1=C[C@@H]12
InChIInChI=1S/C16H19NO2/c1-16(2,3)14(8-18)17-15(19)11-5-4-10-12-6-9(12)7-13(10)11/h4-7,12,14,18H,8H2,1-3H3,(H,17,19)/t12-,14+/m0/s1
InChIKeySSIYJMKBNLYDNR-GXTWGEPZSA-N
MW257.33 g/mol
LogP1.87
Rot. Bonds3

About (2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide

(2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide (PubChem CID 123906266) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide
PubChem CID123906266
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)C1=CC=C2C1=CC1=C[C@@H]12
InChIInChI=1S/C16H19NO2/c1-16(2,3)14(8-18)17-15(19)11-5-4-10-12-6-9(12)7-13(10)11/h4-7,12,14,18H,8H2,1-3H3,(H,17,19)/t12-,14+/m0/s1
InChIKeySSIYJMKBNLYDNR-GXTWGEPZSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide (CID 123906266) is (2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide is CC(C)(C)[C@@H](CO)NC(=O)C1=CC=C2C1=CC1=C[C@@H]12.
What is the InChIKey of (2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide?
The InChIKey is SSIYJMKBNLYDNR-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H19NO2/c1-16(2,3)14(8-18)17-15(19)11-5-4-10-12-6-9(12)7-13(10)11/h4-7,12,14,18H,8H2,1-3H3,(H,17,19)/t12-,14+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide?
(2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide has a molecular weight of 257.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide is sourced from PubChem (CID 123906266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).