[(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid

C17H21NO2 — CID 67820613

IUPAC[(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@]12CC=CC[C@@H]1CCc1ccccc12
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)/t14-,17+/m1/s1
InChIKeyGGEIHLQCYTYQNH-PBHICJAKSA-N
MW271.36 g/mol
LogP3.79
Rot. Bonds2

About [(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid

[(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid (PubChem CID 67820613) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid
PubChem CID67820613
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@]12CC=CC[C@@H]1CCc1ccccc12
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)/t14-,17+/m1/s1
InChIKeyGGEIHLQCYTYQNH-PBHICJAKSA-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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Related Compounds

4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid
CID 19107071
N,N-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-amine
CID 15657719
1-(dimethylamino)-2,3-dihydroindene-1-carboxylic acid;hydrochloride
CID 50988473
(3aS,9bR)-9b-hydroxy-3,3a,4,5-tetrahydro-2H-cyclopenta[a]naphthalen-1-one
CID 102092616
1-(1-amino-2,3-dihydroinden-1-yl)propan-1-one
CID 70096888
2-N,2-N-diethyl-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-naphthalene-1,2-diamine
CID 43830945
ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 15361598
(4aS,9R,10aS)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid
CID 125492834
1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 11482317
(1,1-diethyl-3,4-dihydro-2H-naphthalen-2-yl)methanol
CID 176704154
1-amino-2-hydroxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 68877054
1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide
CID 71385566

Frequently Asked Questions

What is the IUPAC name of [(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid?
The IUPAC name of [(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid (CID 67820613) is [(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid.
What is the SMILES notation for [(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid?
The canonical SMILES for [(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@@]12CC=CC[C@@H]1CCc1ccccc12.
What is the InChIKey of [(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid?
The InChIKey is GGEIHLQCYTYQNH-PBHICJAKSA-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)/t14-,17+/m1/s1.
What are the key properties of [(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid?
[(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic 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 [(4aS,10aS)-4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl]-ethylcarbamic acid is sourced from PubChem (CID 67820613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).