(2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine

C11H21Cl2N2O2P — CID 11174493

IUPAC(2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine
SMILESO=[P@@]1(N(CCCl)CCCl)N[C@H]2CCCC[C@@H]2CO1
InChIInChI=1S/C11H21Cl2N2O2P/c12-5-7-15(8-6-13)18(16)14-11-4-2-1-3-10(11)9-17-18/h10-11H,1-9H2,(H,14,16)/t10-,11+,18+/m1/s1
InChIKeyGHBQUJUURLHLFQ-DDBGAENHSA-N
MW315.18 g/mol
LogP3.05
Rot. Bonds5

About (2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine

(2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine (PubChem CID 11174493) has the molecular formula C11H21Cl2N2O2P and a molecular weight of 315.18 g/mol. Its IUPAC name is (2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine.

Molecular Properties

Compound Name(2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine
PubChem CID11174493
Molecular FormulaC11H21Cl2N2O2P
Molecular Weight315.18 g/mol
Exact Mass314.07
IUPAC Name(2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine
SMILESO=[P@@]1(N(CCCl)CCCl)N[C@H]2CCCC[C@@H]2CO1
InChIInChI=1S/C11H21Cl2N2O2P/c12-5-7-15(8-6-13)18(16)14-11-4-2-1-3-10(11)9-17-18/h10-11H,1-9H2,(H,14,16)/t10-,11+,18+/m1/s1
InChIKeyGHBQUJUURLHLFQ-DDBGAENHSA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine?
The IUPAC name of (2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine (CID 11174493) is (2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine.
What is the SMILES notation for (2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine?
The canonical SMILES for (2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine is O=[P@@]1(N(CCCl)CCCl)N[C@H]2CCCC[C@@H]2CO1.
What is the InChIKey of (2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine?
The InChIKey is GHBQUJUURLHLFQ-DDBGAENHSA-N. The full InChI is InChI=1S/C11H21Cl2N2O2P/c12-5-7-15(8-6-13)18(16)14-11-4-2-1-3-10(11)9-17-18/h10-11H,1-9H2,(H,14,16)/t10-,11+,18+/m1/s1.
What are the key properties of (2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine?
(2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine has a molecular weight of 315.18 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine is sourced from PubChem (CID 11174493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).