(1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C16H28N2O2 — CID 110199397

IUPAC(1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCC(=O)N1CCCCCCN(C)C(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H28N2O2/c1-3-15(19)18-12-7-5-4-6-11-17(2)16(20)13-9-8-10-14(13)18/h13-14H,3-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyNSWVVSFWIAIDQD-KGLIPLIRSA-N
MW280.41 g/mol
LogP2.43
Rot. Bonds1

About (1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199397) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199397
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name(1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCC(=O)N1CCCCCCN(C)C(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H28N2O2/c1-3-15(19)18-12-7-5-4-6-11-17(2)16(20)13-9-8-10-14(13)18/h13-14H,3-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyNSWVVSFWIAIDQD-KGLIPLIRSA-N
XLogP2.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199397) is (1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CCC(=O)N1CCCCCCN(C)C(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is NSWVVSFWIAIDQD-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-3-15(19)18-12-7-5-4-6-11-17(2)16(20)13-9-8-10-14(13)18/h13-14H,3-12H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 280.41 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-9-methyl-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).