(2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

C7H15Cl2N2O4P — CID 76961107

IUPAC(2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESO=[P@@]1(N(CCCl)CCCl)N[C@H](OO)CCO1
InChIInChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)/t7-,16+/m1/s1
InChIKeyVPAWVRUHMJVRHU-QZTNRIJFSA-N
MW293.09 g/mol
LogP1.70
Rot. Bonds6

About (2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

(2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (PubChem CID 76961107) has the molecular formula C7H15Cl2N2O4P and a molecular weight of 293.09 g/mol. Its IUPAC name is (2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.

Molecular Properties

Compound Name(2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
PubChem CID76961107
Molecular FormulaC7H15Cl2N2O4P
Molecular Weight293.09 g/mol
Exact Mass292.01
IUPAC Name(2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESO=[P@@]1(N(CCCl)CCCl)N[C@H](OO)CCO1
InChIInChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)/t7-,16+/m1/s1
InChIKeyVPAWVRUHMJVRHU-QZTNRIJFSA-N
XLogP1.70
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.09
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine with MolForge

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Related Compounds

(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one
CID 174642593
1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea
CID 3067549
(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane;(4-prop-1-en-2-ylcyclohexen-1-yl)methanol
CID 174583671
(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
2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol
CID 143849441
2-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate
CID 146160946
sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride
CID 173389303
sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate
CID 71749874
N,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine
CID 3060706
N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane
CID 6333990
2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate
CID 91437178
2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide
CID 44560556

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The IUPAC name of (2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (CID 76961107) is (2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.
What is the SMILES notation for (2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The canonical SMILES for (2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is O=[P@@]1(N(CCCl)CCCl)N[C@H](OO)CCO1.
What is the InChIKey of (2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The InChIKey is VPAWVRUHMJVRHU-QZTNRIJFSA-N. The full InChI is InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)/t7-,16+/m1/s1.
What are the key properties of (2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
(2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine has a molecular weight of 293.09 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is sourced from PubChem (CID 76961107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).