(1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide

C12H16ClN2OP — CID 11242704

IUPAC(1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
SMILESO=[P@@]1(CCl)N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C12H16ClN2OP/c13-10-17(16)14-8-4-7-12(14)9-15(17)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-,17+/m0/s1
InChIKeyLQVYTYPRSGMMRI-YVEFUNNKSA-N
MW270.70 g/mol
LogP3.36
Rot. Bonds2

About (1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide

(1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide (PubChem CID 11242704) has the molecular formula C12H16ClN2OP and a molecular weight of 270.70 g/mol. Its IUPAC name is (1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide.

Molecular Properties

Compound Name(1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
PubChem CID11242704
Molecular FormulaC12H16ClN2OP
Molecular Weight270.70 g/mol
Exact Mass270.07
IUPAC Name(1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
SMILESO=[P@@]1(CCl)N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C12H16ClN2OP/c13-10-17(16)14-8-4-7-12(14)9-15(17)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-,17+/m0/s1
InChIKeyLQVYTYPRSGMMRI-YVEFUNNKSA-N
XLogP3.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.70
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol
CID 11088318
(1R,3aS)-1-(2-methylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
CID 15522120
(1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
CID 10526465
(2S)-1-phenylpyrrolidine-2-carbaldehyde
CID 173110062
(7aS)-2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole
CID 141032267
(7aS)-2-(1-benzylpiperidin-4-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 46222885
(3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
CID 101177134
2-(2,3-dimethylbut-2-enyl)-1-phenylpyrrolidine
CID 101376496
(2S)-1-phenylpiperidine-2-carbaldehyde
CID 86336366
2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate
CID 22172549
(4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one
CID 11448762
1-phenyl-N-(1-phenylpyrrolidin-2-yl)pyrrolidin-2-amine
CID 175548020

Frequently Asked Questions

What is the IUPAC name of (1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide?
The IUPAC name of (1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide (CID 11242704) is (1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide.
What is the SMILES notation for (1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide?
The canonical SMILES for (1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide is O=[P@@]1(CCl)N(c2ccccc2)C[C@@H]2CCCN21.
What is the InChIKey of (1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide?
The InChIKey is LQVYTYPRSGMMRI-YVEFUNNKSA-N. The full InChI is InChI=1S/C12H16ClN2OP/c13-10-17(16)14-8-4-7-12(14)9-15(17)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-,17+/m0/s1.
What are the key properties of (1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide?
(1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide has a molecular weight of 270.70 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide is sourced from PubChem (CID 11242704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).