octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate

C22H36N2O3 — CID 54510038

IUPACoctyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate
SMILESCCCCCCCCOC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccccc1
InChIInChI=1S/C22H36N2O3/c1-2-3-4-5-6-12-17-27-22(26)23-20(18-24-15-10-11-16-24)21(25)19-13-8-7-9-14-19/h7-9,13-14,20-21,25H,2-6,10-12,15-18H2,1H3,(H,23,26)/t20-,21-/m1/s1
InChIKeyYILNVPQUYDGDMO-NHCUHLMSSA-N
MW376.54 g/mol
LogP4.27
Rot. Bonds12

About octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate

octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate (PubChem CID 54510038) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nameoctyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate
PubChem CID54510038
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Nameoctyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate
SMILESCCCCCCCCOC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccccc1
InChIInChI=1S/C22H36N2O3/c1-2-3-4-5-6-12-17-27-22(26)23-20(18-24-15-10-11-16-24)21(25)19-13-8-7-9-14-19/h7-9,13-14,20-21,25H,2-6,10-12,15-18H2,1H3,(H,23,26)/t20-,21-/m1/s1
InChIKeyYILNVPQUYDGDMO-NHCUHLMSSA-N
XLogP4.27
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 59530793
N-[3-(4-formylpiperazin-1-yl)-1-hydroxy-1-phenylpropan-2-yl]decanamide
CID 54327044
N-[(1R)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]decanamide;hydrochloride
CID 11957677
N-[(1S,2S)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]hexadecanamide;hydrochloride
CID 133124946
N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]butanamide
CID 122605683
butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate
CID 164518744
butyl N-(1-phenylethyl)carbamate
CID 571821
4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide
CID 91477676
[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid
CID 68513118
pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 2057392
N-[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]butanamide
CID 137419418
(1R,2S)-1-phenyl-2-(3-piperidin-1-ylpropylamino)hexan-1-ol
CID 24834662

Frequently Asked Questions

What is the IUPAC name of octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate?
The IUPAC name of octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate (CID 54510038) is octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate.
What is the SMILES notation for octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate?
The canonical SMILES for octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate is CCCCCCCCOC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccccc1.
What is the InChIKey of octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate?
The InChIKey is YILNVPQUYDGDMO-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-2-3-4-5-6-12-17-27-22(26)23-20(18-24-15-10-11-16-24)21(25)19-13-8-7-9-14-19/h7-9,13-14,20-21,25H,2-6,10-12,15-18H2,1H3,(H,23,26)/t20-,21-/m1/s1.
What are the key properties of octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate?
octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate has a molecular weight of 376.54 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 54510038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).