(1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide

C12H23N2OP — CID 91709642

IUPAC(1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide
SMILESCC[C@H](C)P1(=O)N2CCC[C@H]2[C@@H]2CCCN21
InChIInChI=1S/C12H23N2OP/c1-3-10(2)16(15)13-8-4-6-11(13)12-7-5-9-14(12)16/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyAQRRXKTYVWZBIO-SRVKXCTJSA-N
MW242.30 g/mol
LogP2.92
Rot. Bonds2

About (1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide

(1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide (PubChem CID 91709642) has the molecular formula C12H23N2OP and a molecular weight of 242.30 g/mol. Its IUPAC name is (1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide.

Molecular Properties

Compound Name(1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide
PubChem CID91709642
Molecular FormulaC12H23N2OP
Molecular Weight242.30 g/mol
Exact Mass242.15
IUPAC Name(1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide
SMILESCC[C@H](C)P1(=O)N2CCC[C@H]2[C@@H]2CCCN21
InChIInChI=1S/C12H23N2OP/c1-3-10(2)16(15)13-8-4-6-11(13)12-7-5-9-14(12)16/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyAQRRXKTYVWZBIO-SRVKXCTJSA-N
XLogP2.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide?
The IUPAC name of (1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide (CID 91709642) is (1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide.
What is the SMILES notation for (1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide?
The canonical SMILES for (1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide is CC[C@H](C)P1(=O)N2CCC[C@H]2[C@@H]2CCCN21.
What is the InChIKey of (1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide?
The InChIKey is AQRRXKTYVWZBIO-SRVKXCTJSA-N. The full InChI is InChI=1S/C12H23N2OP/c1-3-10(2)16(15)13-8-4-6-11(13)12-7-5-9-14(12)16/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m0/s1.
What are the key properties of (1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide?
(1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide has a molecular weight of 242.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-7-[(2S)-butan-2-yl]-6,8-diaza-7λ5-phosphatricyclo[6.3.0.02,6]undecane 7-oxide is sourced from PubChem (CID 91709642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).