4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid

C17H21NO2 — CID 19107071

IUPAC4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid
SMILESCCN(C(=O)O)C12CC=CCC1CCc1ccccc12
InChIInChI=1S/C17H21NO2/c1-2-18(16(19)20)17-12-6-5-8-14(17)11-10-13-7-3-4-9-15(13)17/h3-7,9,14H,2,8,10-12H2,1H3,(H,19,20)
InChIKeyGGEIHLQCYTYQNH-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.79
Rot. Bonds2

About 4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid

4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid (PubChem CID 19107071) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid.

Molecular Properties

Compound Name4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid
PubChem CID19107071
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid
SMILESCCN(C(=O)O)C12CC=CCC1CCc1ccccc12
InChIInChI=1S/C17H21NO2/c1-2-18(16(19)20)17-12-6-5-8-14(17)11-10-13-7-3-4-9-15(13)17/h3-7,9,14H,2,8,10-12H2,1H3,(H,19,20)
InChIKeyGGEIHLQCYTYQNH-UHFFFAOYSA-N
XLogP3.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid?
The IUPAC name of 4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid (CID 19107071) is 4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid.
What is the SMILES notation for 4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid?
The canonical SMILES for 4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid is CCN(C(=O)O)C12CC=CCC1CCc1ccccc12.
What is the InChIKey of 4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid?
The InChIKey is GGEIHLQCYTYQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-18(16(19)20)17-12-6-5-8-14(17)11-10-13-7-3-4-9-15(13)17/h3-7,9,14H,2,8,10-12H2,1H3,(H,19,20).
What are the key properties of 4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid?
4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid has a molecular weight of 271.36 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid is sourced from PubChem (CID 19107071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).