molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol

C31H49N3O3 — CID 159542659

IUPACmolecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol
SMILESC[C@@H](c1ccccc1)N1CCC(C=O)C1.C[C@@H](c1ccccc1)N1CC[C@@H](CO)C1.OC[C@@H]1CCNC1.[H][H]
InChIInChI=1S/C13H19NO.C13H17NO.C5H11NO.H2/c2*1-11(13-5-3-2-4-6-13)14-8-7-12(9-14)10-15;7-4-5-1-2-6-3-5;/h2-6,11-12,15H,7-10H2,1H3;2-6,10-12H,7-9H2,1H3;5-7H,1-4H2;1H/t11-,12+;11-,12?;5-;/m001./s1
InChIKeyMEKJLTFKGWVIKO-CEIDPTBHSA-N
MW511.75 g/mol
LogP4.16
Rot. Bonds7

About molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol

molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol (PubChem CID 159542659) has the molecular formula C31H49N3O3 and a molecular weight of 511.75 g/mol. Its IUPAC name is molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Namemolecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol
PubChem CID159542659
Molecular FormulaC31H49N3O3
Molecular Weight511.75 g/mol
Exact Mass511.38
IUPAC Namemolecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol
SMILESC[C@@H](c1ccccc1)N1CCC(C=O)C1.C[C@@H](c1ccccc1)N1CC[C@@H](CO)C1.OC[C@@H]1CCNC1.[H][H]
InChIInChI=1S/C13H19NO.C13H17NO.C5H11NO.H2/c2*1-11(13-5-3-2-4-6-13)14-8-7-12(9-14)10-15;7-4-5-1-2-6-3-5;/h2-6,11-12,15H,7-10H2,1H3;2-6,10-12H,7-9H2,1H3;5-7H,1-4H2;1H/t11-,12+;11-,12?;5-;/m001./s1
InChIKeyMEKJLTFKGWVIKO-CEIDPTBHSA-N
XLogP4.16
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.75
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol?
The IUPAC name of molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol (CID 159542659) is molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol.
What is the SMILES notation for molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol?
The canonical SMILES for molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol is C[C@@H](c1ccccc1)N1CCC(C=O)C1.C[C@@H](c1ccccc1)N1CC[C@@H](CO)C1.OC[C@@H]1CCNC1.[H][H].
What is the InChIKey of molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol?
The InChIKey is MEKJLTFKGWVIKO-CEIDPTBHSA-N. The full InChI is InChI=1S/C13H19NO.C13H17NO.C5H11NO.H2/c2*1-11(13-5-3-2-4-6-13)14-8-7-12(9-14)10-15;7-4-5-1-2-6-3-5;/h2-6,11-12,15H,7-10H2,1H3;2-6,10-12H,7-9H2,1H3;5-7H,1-4H2;1H/t11-,12+;11-,12?;5-;/m001./s1.
What are the key properties of molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol?
molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol has a molecular weight of 511.75 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol is sourced from PubChem (CID 159542659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).