(3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide

C16H25NO — CID 97170508

IUPAC(3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide
SMILESC=CCNC(=O)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C16H25NO/c1-4-5-17-13(18)16-8-12-6-14(2,10-16)9-15(3,7-12)11-16/h4,12H,1,5-11H2,2-3H3,(H,17,18)/t12?,14-,15+,16?
InChIKeyCSOJHWZYKUULIV-PYCGDYPRSA-N
MW247.38 g/mol
LogP3.29
Rot. Bonds3

About (3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide

(3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide (PubChem CID 97170508) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide
PubChem CID97170508
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide
SMILESC=CCNC(=O)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C16H25NO/c1-4-5-17-13(18)16-8-12-6-14(2,10-16)9-15(3,7-12)11-16/h4,12H,1,5-11H2,2-3H3,(H,17,18)/t12?,14-,15+,16?
InChIKeyCSOJHWZYKUULIV-PYCGDYPRSA-N
XLogP3.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.29
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 (3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide?
The IUPAC name of (3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide (CID 97170508) is (3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide.
What is the SMILES notation for (3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide?
The canonical SMILES for (3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide is C=CCNC(=O)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2.
What is the InChIKey of (3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide?
The InChIKey is CSOJHWZYKUULIV-PYCGDYPRSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-5-17-13(18)16-8-12-6-14(2,10-16)9-15(3,7-12)11-16/h4,12H,1,5-11H2,2-3H3,(H,17,18)/t12?,14-,15+,16?.
What are the key properties of (3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide?
(3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide has a molecular weight of 247.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide is sourced from PubChem (CID 97170508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).