(2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one

C18H31NO — CID 35340229

IUPAC(2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one
SMILESCCN(CC)[C@@H](C)C(=O)C12CCC3C[C@H](C[C@H](C3)C1)C2
InChIInChI=1S/C18H31NO/c1-4-19(5-2)13(3)17(20)18-7-6-14-8-15(11-18)10-16(9-14)12-18/h13-16H,4-12H2,1-3H3/t13-,14?,15-,16+,18?/m0/s1
InChIKeyRWYVMAIKRGMMHS-SWOOZJHCSA-N
MW277.45 g/mol
LogP3.89
Rot. Bonds5

About (2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one

(2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one (PubChem CID 35340229) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one
PubChem CID35340229
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one
SMILESCCN(CC)[C@@H](C)C(=O)C12CCC3C[C@H](C[C@H](C3)C1)C2
InChIInChI=1S/C18H31NO/c1-4-19(5-2)13(3)17(20)18-7-6-14-8-15(11-18)10-16(9-14)12-18/h13-16H,4-12H2,1-3H3/t13-,14?,15-,16+,18?/m0/s1
InChIKeyRWYVMAIKRGMMHS-SWOOZJHCSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one with MolForge

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Related Compounds

N-[2-(diethylamino)propyl]adamantane-1-carboxamide
CID 112502200
(1S,8R)-N-methyltricyclo[4.3.1.13,8]undecane-3-carboxamide
CID 6939296
N-[2-(dimethylamino)ethyl]tricyclo[4.3.1.13,8]undecane-3-carboxamide;hydrochloride
CID 2851654
1-(1-adamantyl)-2-chloropropan-1-one
CID 87401227
(2R)-1-(1-adamantyl)-2-bromopropan-1-one
CID 7058463
N,N-bis(2-methylpropyl)adamantane-1-carboxamide
CID 5210533
2-[[(1S,3R,6S)-3-pentan-2-yl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone
CID 59910135
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl]-methylazanium
CID 7064893
1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838853
acetic acid;adamantane-1-carboxylic acid
CID 67530595
1-(1-adamantyl)-2,2-dihydroxyethanone
CID 15174047
[4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 98129534

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one?
The IUPAC name of (2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one (CID 35340229) is (2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one.
What is the SMILES notation for (2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one?
The canonical SMILES for (2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one is CCN(CC)[C@@H](C)C(=O)C12CCC3C[C@H](C[C@H](C3)C1)C2.
What is the InChIKey of (2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one?
The InChIKey is RWYVMAIKRGMMHS-SWOOZJHCSA-N. The full InChI is InChI=1S/C18H31NO/c1-4-19(5-2)13(3)17(20)18-7-6-14-8-15(11-18)10-16(9-14)12-18/h13-16H,4-12H2,1-3H3/t13-,14?,15-,16+,18?/m0/s1.
What are the key properties of (2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one?
(2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one has a molecular weight of 277.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one is sourced from PubChem (CID 35340229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).