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

C14H21N2OP — CID 177398662

IUPAC(3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
SMILESCC(C)OP1N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C14H21N2OP/c1-12(2)17-18-15-10-6-9-14(15)11-16(18)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3/t14-,18?/m0/s1
InChIKeyULCHGHFCXZODEV-PIVQAISJSA-N
MW264.31 g/mol
LogP3.62
Rot. Bonds3

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

(3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole (PubChem CID 177398662) has the molecular formula C14H21N2OP and a molecular weight of 264.31 g/mol. Its IUPAC name is (3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole.

Molecular Properties

Compound Name(3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
PubChem CID177398662
Molecular FormulaC14H21N2OP
Molecular Weight264.31 g/mol
Exact Mass264.14
IUPAC Name(3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
SMILESCC(C)OP1N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C14H21N2OP/c1-12(2)17-18-15-10-6-9-14(15)11-16(18)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3/t14-,18?/m0/s1
InChIKeyULCHGHFCXZODEV-PIVQAISJSA-N
XLogP3.62
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 11705004
CID 11705004
(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
(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
CID 11490149
CID 11490149
(3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
CID 177464451
(3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
CID 177458267
2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol
CID 11674330
(1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 58361518
(7aS)-2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole
CID 141032267
3-methoxy-1-phenylpiperidine
CID 70382121
1-cycloheptyl-4-phenylpiperazine
CID 2846720
(3S)-1-phenyl-3-propan-2-ylpiperidin-2-one
CID 135182975

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
The IUPAC name of (3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole (CID 177398662) is (3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole.
What is the SMILES notation for (3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
The canonical SMILES for (3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole is CC(C)OP1N(c2ccccc2)C[C@@H]2CCCN21.
What is the InChIKey of (3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
The InChIKey is ULCHGHFCXZODEV-PIVQAISJSA-N. The full InChI is InChI=1S/C14H21N2OP/c1-12(2)17-18-15-10-6-9-14(15)11-16(18)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3/t14-,18?/m0/s1.
What are the key properties of (3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
(3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole has a molecular weight of 264.31 g/mol, XLogP of 3.62, 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-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole is sourced from PubChem (CID 177398662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).