(3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole

C12H15ClNO2P — CID 139505468

IUPAC(3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCOc1ccc([C@H]2OP(Cl)N3CCCC23)cc1
InChIInChI=1S/C12H15ClNO2P/c1-15-10-6-4-9(5-7-10)12-11-3-2-8-14(11)17(13)16-12/h4-7,11-12H,2-3,8H2,1H3/t11?,12-,17?/m1/s1
InChIKeyTUEQJKZVDKCGAW-VMBJYNEYSA-N
MW271.68 g/mol
LogP3.70
Rot. Bonds2

About (3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole

(3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole (PubChem CID 139505468) has the molecular formula C12H15ClNO2P and a molecular weight of 271.68 g/mol. Its IUPAC name is (3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole.

Molecular Properties

Compound Name(3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
PubChem CID139505468
Molecular FormulaC12H15ClNO2P
Molecular Weight271.68 g/mol
Exact Mass271.05
IUPAC Name(3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCOc1ccc([C@H]2OP(Cl)N3CCCC23)cc1
InChIInChI=1S/C12H15ClNO2P/c1-15-10-6-4-9(5-7-10)12-11-3-2-8-14(11)17(13)16-12/h4-7,11-12H,2-3,8H2,1H3/t11?,12-,17?/m1/s1
InChIKeyTUEQJKZVDKCGAW-VMBJYNEYSA-N
XLogP3.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.68
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
The IUPAC name of (3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole (CID 139505468) is (3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole.
What is the SMILES notation for (3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
The canonical SMILES for (3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole is COc1ccc([C@H]2OP(Cl)N3CCCC23)cc1.
What is the InChIKey of (3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
The InChIKey is TUEQJKZVDKCGAW-VMBJYNEYSA-N. The full InChI is InChI=1S/C12H15ClNO2P/c1-15-10-6-4-9(5-7-10)12-11-3-2-8-14(11)17(13)16-12/h4-7,11-12H,2-3,8H2,1H3/t11?,12-,17?/m1/s1.
What are the key properties of (3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
(3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole has a molecular weight of 271.68 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole is sourced from PubChem (CID 139505468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).