(1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole

C14H20NO3PS — CID 171465964

IUPAC(1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCc1ccc(S(=O)(=O)C[C@@H]2O[P@@](C)N3CCC[C@H]23)cc1
InChIInChI=1S/C14H20NO3PS/c1-11-5-7-12(8-6-11)20(16,17)10-14-13-4-3-9-15(13)19(2)18-14/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14+,19+/m1/s1
InChIKeyGVQQJXODFHXIPB-TYILLQQXSA-N
MW313.36 g/mol
LogP2.57
Rot. Bonds3

About (1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole

(1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole (PubChem CID 171465964) has the molecular formula C14H20NO3PS and a molecular weight of 313.36 g/mol. Its IUPAC name is (1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole.

Molecular Properties

Compound Name(1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
PubChem CID171465964
Molecular FormulaC14H20NO3PS
Molecular Weight313.36 g/mol
Exact Mass313.09
IUPAC Name(1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCc1ccc(S(=O)(=O)C[C@@H]2O[P@@](C)N3CCC[C@H]23)cc1
InChIInChI=1S/C14H20NO3PS/c1-11-5-7-12(8-6-11)20(16,17)10-14-13-4-3-9-15(13)19(2)18-14/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14+,19+/m1/s1
InChIKeyGVQQJXODFHXIPB-TYILLQQXSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole with MolForge

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Related Compounds

2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
CID 175772161
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CID 157322194
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
(4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 101385436
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene
CID 13268798
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 57001804
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
The IUPAC name of (1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole (CID 171465964) is (1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole.
What is the SMILES notation for (1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
The canonical SMILES for (1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole is Cc1ccc(S(=O)(=O)C[C@@H]2O[P@@](C)N3CCC[C@H]23)cc1.
What is the InChIKey of (1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
The InChIKey is GVQQJXODFHXIPB-TYILLQQXSA-N. The full InChI is InChI=1S/C14H20NO3PS/c1-11-5-7-12(8-6-11)20(16,17)10-14-13-4-3-9-15(13)19(2)18-14/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14+,19+/m1/s1.
What are the key properties of (1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
(1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole has a molecular weight of 313.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole is sourced from PubChem (CID 171465964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).