3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate

C21H31NO2 — CID 70687267

IUPAC3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCN(CC)CCCOC(=O)C1(c2ccccc2)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3/t17-,19+,21?/m1/s1
InChIKeyBDNMABJZSXTKAQ-VCPDFFEISA-N
MW329.48 g/mol
LogP4.02
Rot. Bonds8

About 3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate

3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 70687267) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID70687267
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCN(CC)CCCOC(=O)C1(c2ccccc2)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3/t17-,19+,21?/m1/s1
InChIKeyBDNMABJZSXTKAQ-VCPDFFEISA-N
XLogP4.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate (CID 70687267) is 3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate is CCN(CC)CCCOC(=O)C1(c2ccccc2)C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BDNMABJZSXTKAQ-VCPDFFEISA-N. The full InChI is InChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3/t17-,19+,21?/m1/s1.
What are the key properties of 3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate?
3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 329.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 70687267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).