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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Related Compounds

[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanamine
CID 2237132
3-(hydroxymethyl)-N-[1-(1-phenylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
CID 111444164
2-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methoxy]acetic acid
CID 18396255
(3R)-3-[(2R)-2-phenylpropyl]pyrrolidine
CID 86324114
[(3R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]pyrrolidin-3-yl]methanol
CID 98084244
dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole
CID 159491065
N-benzhydryl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543768
1-[(1S)-1-phenylethyl]pyrrolidin-3-ol
CID 69382807
N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]acetamide
CID 51091141
[(3S)-1-[(2R)-4-phenylsulfanylbutan-2-yl]pyrrolidin-3-yl]methanol
CID 97237730
2-methyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]propanamide
CID 47070507
2-methyl-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 94197653

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).