(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane

C17H36N3O3P — CID 158424911

IUPAC(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane
SMILESC.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](C)CC1NC)N(C(C)C)C(C)C
InChIInChI=1S/C16H32N3O3P.CH4/c1-12(2)19(13(3)4)23(20-9-8-17-6)21-11-16-15(18-7)10-14(5)22-16;/h12-16,18H,8-11H2,1-5,7H3;1H4/t14-,15?,16+,23?;/m0./s1
InChIKeyHAXVQWPXRHLXNB-HJVDUTQGSA-N
MW361.47 g/mol
LogP3.69
Rot. Bonds10

About (2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane

(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane (PubChem CID 158424911) has the molecular formula C17H36N3O3P and a molecular weight of 361.47 g/mol. Its IUPAC name is (2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane.

Molecular Properties

Compound Name(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane
PubChem CID158424911
Molecular FormulaC17H36N3O3P
Molecular Weight361.47 g/mol
Exact Mass361.25
IUPAC Name(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane
SMILESC.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](C)CC1NC)N(C(C)C)C(C)C
InChIInChI=1S/C16H32N3O3P.CH4/c1-12(2)19(13(3)4)23(20-9-8-17-6)21-11-16-15(18-7)10-14(5)22-16;/h12-16,18H,8-11H2,1-5,7H3;1H4/t14-,15?,16+,23?;/m0./s1
InChIKeyHAXVQWPXRHLXNB-HJVDUTQGSA-N
XLogP3.69
TPSA47.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine
CID 159219369
CID 59628392
CID 59628392
3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
CID 118528891
methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate
CID 59593926
N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 161165198
N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 118705342
N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;methane
CID 158239272
2-[[di(propan-2-yl)amino]-(2-ethyl-5-methyloxolan-3-yl)oxyphosphanyl]oxyethyl N-methylcarbamate
CID 91587230
1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 140867476
N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140773073
(2R,5S)-2-ethyl-5-methyloxolan-3-ol;N-[[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine
CID 158348067
N-[[(1R,3S,4S,6S,7R)-1-(deuteriomethyl)-6-methyl-3-tritio-2-oxa-5-thiabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140608131

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane?
The IUPAC name of (2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane (CID 158424911) is (2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane.
What is the SMILES notation for (2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane?
The canonical SMILES for (2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane is C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](C)CC1NC)N(C(C)C)C(C)C.
What is the InChIKey of (2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane?
The InChIKey is HAXVQWPXRHLXNB-HJVDUTQGSA-N. The full InChI is InChI=1S/C16H32N3O3P.CH4/c1-12(2)19(13(3)4)23(20-9-8-17-6)21-11-16-15(18-7)10-14(5)22-16;/h12-16,18H,8-11H2,1-5,7H3;1H4/t14-,15?,16+,23?;/m0./s1.
What are the key properties of (2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane?
(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane has a molecular weight of 361.47 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane is sourced from PubChem (CID 158424911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).