(1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid

C16H20N2O4 — CID 27307341

IUPAC(1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@@]2(C(=O)O)CC[C@]1(C)/C(=N\NC(=O)c1ccco1)C2
InChIInChI=1S/C16H20N2O4/c1-14(2)15(3)6-7-16(14,13(20)21)9-11(15)17-18-12(19)10-5-4-8-22-10/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)(H,20,21)/b17-11-/t15-,16+/m1/s1
InChIKeyCVIUSHARRRYTTR-QIESAVBPSA-N
MW304.35 g/mol
LogP2.67
Rot. Bonds3

About (1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid

(1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 27307341) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID27307341
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@@]2(C(=O)O)CC[C@]1(C)/C(=N\NC(=O)c1ccco1)C2
InChIInChI=1S/C16H20N2O4/c1-14(2)15(3)6-7-16(14,13(20)21)9-11(15)17-18-12(19)10-5-4-8-22-10/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)(H,20,21)/b17-11-/t15-,16+/m1/s1
InChIKeyCVIUSHARRRYTTR-QIESAVBPSA-N
XLogP2.67
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid (CID 27307341) is (1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid is CC1(C)[C@@]2(C(=O)O)CC[C@]1(C)/C(=N\NC(=O)c1ccco1)C2.
What is the InChIKey of (1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is CVIUSHARRRYTTR-QIESAVBPSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-14(2)15(3)6-7-16(14,13(20)21)9-11(15)17-18-12(19)10-5-4-8-22-10/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)(H,20,21)/b17-11-/t15-,16+/m1/s1.
What are the key properties of (1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
(1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,4S)-3-(furan-2-carbonylhydrazinylidene)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 27307341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).