(1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol

C17H29NO2P2 — CID 158348651

IUPAC(1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol
SMILESCC(C)C[C@@H]([C@@H](O)[C@@]1(C)CO1)N(Cc1ccccc1)P(C)P
InChIInChI=1S/C17H29NO2P2/c1-13(2)10-15(16(19)17(3)12-20-17)18(22(4)21)11-14-8-6-5-7-9-14/h5-9,13,15-16,19H,10-12,21H2,1-4H3/t15-,16+,17+,22?/m0/s1
InChIKeyGSAWMEFKKSKPSB-UMDQJPCGSA-N
MW341.37 g/mol
LogP3.87
Rot. Bonds8

About (1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol

(1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol (PubChem CID 158348651) has the molecular formula C17H29NO2P2 and a molecular weight of 341.37 g/mol. Its IUPAC name is (1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol
PubChem CID158348651
Molecular FormulaC17H29NO2P2
Molecular Weight341.37 g/mol
Exact Mass341.17
IUPAC Name(1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol
SMILESCC(C)C[C@@H]([C@@H](O)[C@@]1(C)CO1)N(Cc1ccccc1)P(C)P
InChIInChI=1S/C17H29NO2P2/c1-13(2)10-15(16(19)17(3)12-20-17)18(22(4)21)11-14-8-6-5-7-9-14/h5-9,13,15-16,19H,10-12,21H2,1-4H3/t15-,16+,17+,22?/m0/s1
InChIKeyGSAWMEFKKSKPSB-UMDQJPCGSA-N
XLogP3.87
TPSA36.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol?
The IUPAC name of (1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol (CID 158348651) is (1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol.
What is the SMILES notation for (1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol?
The canonical SMILES for (1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol is CC(C)C[C@@H]([C@@H](O)[C@@]1(C)CO1)N(Cc1ccccc1)P(C)P.
What is the InChIKey of (1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol?
The InChIKey is GSAWMEFKKSKPSB-UMDQJPCGSA-N. The full InChI is InChI=1S/C17H29NO2P2/c1-13(2)10-15(16(19)17(3)12-20-17)18(22(4)21)11-14-8-6-5-7-9-14/h5-9,13,15-16,19H,10-12,21H2,1-4H3/t15-,16+,17+,22?/m0/s1.
What are the key properties of (1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol?
(1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol has a molecular weight of 341.37 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol is sourced from PubChem (CID 158348651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).