(3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole

C21H31N2OP — CID 101453662

IUPAC(3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OP1N(c3ccccc3)C[C@@H]3CCCN31)C2
InChIInChI=1S/C21H31N2OP/c1-20(2)16-11-12-21(20,3)19(14-16)24-25-22-13-7-10-18(22)15-23(25)17-8-5-4-6-9-17/h4-6,8-9,16,18-19H,7,10-15H2,1-3H3/t16-,18-,19+,21+,25?/m0/s1
InChIKeyUCEGBAFQHVDYHU-CBTMAMPUSA-N
MW358.47 g/mol
LogP5.43
Rot. Bonds3

About (3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole

(3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole (PubChem CID 101453662) has the molecular formula C21H31N2OP and a molecular weight of 358.47 g/mol. Its IUPAC name is (3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole.

Molecular Properties

Compound Name(3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
PubChem CID101453662
Molecular FormulaC21H31N2OP
Molecular Weight358.47 g/mol
Exact Mass358.22
IUPAC Name(3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OP1N(c3ccccc3)C[C@@H]3CCCN31)C2
InChIInChI=1S/C21H31N2OP/c1-20(2)16-11-12-21(20,3)19(14-16)24-25-22-13-7-10-18(22)15-23(25)17-8-5-4-6-9-17/h4-6,8-9,16,18-19H,7,10-15H2,1-3H3/t16-,18-,19+,21+,25?/m0/s1
InChIKeyUCEGBAFQHVDYHU-CBTMAMPUSA-N
XLogP5.43
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole with MolForge

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Related Compounds

(3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
CID 177398662
(3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane
CID 161327823
CID 11705004
CID 11705004
(2R)-1-(4-phenylpiperazin-1-yl)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 100895574
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
(1S,2S,4S)-1,7,7-trimethyl-2-[4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane
CID 99978546
(1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane
CID 6581459
CID 11490149
CID 11490149
2-(1-methoxy-2-phenylethenoxy)-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 70124138
(1S,2R,4S)-2-diphenylphosphoryl-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 46184298
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CID 2832696

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
The IUPAC name of (3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole (CID 101453662) is (3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole.
What is the SMILES notation for (3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
The canonical SMILES for (3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole is CC1(C)[C@H]2CC[C@]1(C)[C@H](OP1N(c3ccccc3)C[C@@H]3CCCN31)C2.
What is the InChIKey of (3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
The InChIKey is UCEGBAFQHVDYHU-CBTMAMPUSA-N. The full InChI is InChI=1S/C21H31N2OP/c1-20(2)16-11-12-21(20,3)19(14-16)24-25-22-13-7-10-18(22)15-23(25)17-8-5-4-6-9-17/h4-6,8-9,16,18-19H,7,10-15H2,1-3H3/t16-,18-,19+,21+,25?/m0/s1.
What are the key properties of (3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
(3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole has a molecular weight of 358.47 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole is sourced from PubChem (CID 101453662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).