(3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione

C14H21NO3 — CID 123249552

IUPAC(3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
SMILESC[C@H]1CC=CCCC(=O)OC[C@@H]2CCCN2C1=O
InChIInChI=1S/C14H21NO3/c1-11-6-3-2-4-8-13(16)18-10-12-7-5-9-15(12)14(11)17/h2-3,11-12H,4-10H2,1H3/t11-,12-/m0/s1
InChIKeyMPOBWXSOLRJIMQ-RYUDHWBXSA-N
MW251.33 g/mol
LogP1.90
Rot. Bonds

About (3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione

(3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione (PubChem CID 123249552) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione.

Molecular Properties

Compound Name(3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
PubChem CID123249552
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
SMILESC[C@H]1CC=CCCC(=O)OC[C@@H]2CCCN2C1=O
InChIInChI=1S/C14H21NO3/c1-11-6-3-2-4-8-13(16)18-10-12-7-5-9-15(12)14(11)17/h2-3,11-12H,4-10H2,1H3/t11-,12-/m0/s1
InChIKeyMPOBWXSOLRJIMQ-RYUDHWBXSA-N
XLogP1.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione?
The IUPAC name of (3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione (CID 123249552) is (3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione.
What is the SMILES notation for (3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione?
The canonical SMILES for (3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione is C[C@H]1CC=CCCC(=O)OC[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione?
The InChIKey is MPOBWXSOLRJIMQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-6-3-2-4-8-13(16)18-10-12-7-5-9-15(12)14(11)17/h2-3,11-12H,4-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione?
(3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione has a molecular weight of 251.33 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12S)-3-methyl-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione is sourced from PubChem (CID 123249552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).