N-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine

C24H50NO4P — CID 101240602

IUPACN-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine
SMILESCCOP(=O)(OCC)C(N(OC[C@H]1CCC[C@H]1CC(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H50NO4P/c1-12-28-30(26,29-13-2)21(23(6,7)8)25(24(9,10)11)27-18-20-16-14-15-19(20)17-22(3,4)5/h19-21H,12-18H2,1-11H3/t19-,20+,21?/m0/s1
InChIKeyFRGWOPUVWFRGQC-MCOCGALXSA-N
MW447.64 g/mol
LogP7.51
Rot. Bonds10

About N-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine

N-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine (PubChem CID 101240602) has the molecular formula C24H50NO4P and a molecular weight of 447.64 g/mol. Its IUPAC name is N-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine
PubChem CID101240602
Molecular FormulaC24H50NO4P
Molecular Weight447.64 g/mol
Exact Mass447.35
IUPAC NameN-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine
SMILESCCOP(=O)(OCC)C(N(OC[C@H]1CCC[C@H]1CC(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H50NO4P/c1-12-28-30(26,29-13-2)21(23(6,7)8)25(24(9,10)11)27-18-20-16-14-15-19(20)17-22(3,4)5/h19-21H,12-18H2,1-11H3/t19-,20+,21?/m0/s1
InChIKeyFRGWOPUVWFRGQC-MCOCGALXSA-N
XLogP7.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine?
The IUPAC name of N-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine (CID 101240602) is N-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for N-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine?
The canonical SMILES for N-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine is CCOP(=O)(OCC)C(N(OC[C@H]1CCC[C@H]1CC(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine?
The InChIKey is FRGWOPUVWFRGQC-MCOCGALXSA-N. The full InChI is InChI=1S/C24H50NO4P/c1-12-28-30(26,29-13-2)21(23(6,7)8)25(24(9,10)11)27-18-20-16-14-15-19(20)17-22(3,4)5/h19-21H,12-18H2,1-11H3/t19-,20+,21?/m0/s1.
What are the key properties of N-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine?
N-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine has a molecular weight of 447.64 g/mol, XLogP of 7.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-diethoxyphosphoryl-N-[[(1S,2S)-2-(2,2-dimethylpropyl)cyclopentyl]methoxy]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 101240602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).