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

C16H29N2O3PS — CID 140608131

IUPACN-[[(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
SMILES[2H]C[C@]12O[C@@H]([3H])[C@H](S[C@H]1C)[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C16H29N2O3PS/c1-11(2)18(12(3)4)22(20-9-8-17-7)21-15-14-10-19-16(15,6)13(5)23-14/h11-15H,8-10H2,1-6H3/t13-,14-,15-,16-,22?/m0/s1/i6D,10T/t10-,13-,14-,15-,16-,22?
InChIKeyJBKMAFUIYUWTRR-IVMMIHHZSA-N
MW363.47 g/mol
LogP3.95
Rot. Bonds9

About 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

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 (PubChem CID 140608131) has the molecular formula C16H29N2O3PS and a molecular weight of 363.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID140608131
Molecular FormulaC16H29N2O3PS
Molecular Weight363.47 g/mol
Exact Mass363.18
IUPAC NameN-[[(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
SMILES[2H]C[C@]12O[C@@H]([3H])[C@H](S[C@H]1C)[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C16H29N2O3PS/c1-11(2)18(12(3)4)22(20-9-8-17-7)21-15-14-10-19-16(15,6)13(5)23-14/h11-15H,8-10H2,1-6H3/t13-,14-,15-,16-,22?/m0/s1/i6D,10T/t10-,13-,14-,15-,16-,22?
InChIKeyJBKMAFUIYUWTRR-IVMMIHHZSA-N
XLogP3.95
TPSA35.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
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'}

Analyze 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 with MolForge

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Related Compounds

N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140773073
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-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane
CID 158763490
CID 59628390
CID 59628390
N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 162178184
(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane
CID 158424911
CID 59628392
CID 59628392
CID 161321477
CID 161321477
1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one
CID 58919153
N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140773079
1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159009901
1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione
CID 159880591

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C[C@]12O[C@@H]([3H])[C@H](S[C@H]1C)[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is JBKMAFUIYUWTRR-IVMMIHHZSA-N. The full InChI is InChI=1S/C16H29N2O3PS/c1-11(2)18(12(3)4)22(20-9-8-17-7)21-15-14-10-19-16(15,6)13(5)23-14/h11-15H,8-10H2,1-6H3/t13-,14-,15-,16-,22?/m0/s1/i6D,10T/t10-,13-,14-,15-,16-,22?.
What are the key properties of 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?
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 has a molecular weight of 363.47 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140608131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).