[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone

C20H32N2O2 — CID 137481237

IUPAC[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone
SMILESCCCCCCCCc1ccc(C(=O)N2CCC(N)(CO)C2)cc1
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19(24)22-14-13-20(21,15-22)16-23/h9-12,23H,2-8,13-16,21H2,1H3
InChIKeyQPIRRAFCAYISGA-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.13
Rot. Bonds9

About [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone

[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone (PubChem CID 137481237) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone.

Molecular Properties

Compound Name[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone
PubChem CID137481237
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone
SMILESCCCCCCCCc1ccc(C(=O)N2CCC(N)(CO)C2)cc1
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19(24)22-14-13-20(21,15-22)16-23/h9-12,23H,2-8,13-16,21H2,1H3
InChIKeyQPIRRAFCAYISGA-UHFFFAOYSA-N
XLogP3.13
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727447
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
CID 137496633
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone
CID 137480207
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone
CID 3878934
[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
CID 137496637
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone
CID 4695603
(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone
CID 59054029
4-(4-dodecylphenyl)benzoic acid
CID 3092136
[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone
CID 137480216
[(3S)-1-amino-3-(4-octylphenyl)cyclopentyl]methanol
CID 25009740

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone?
The IUPAC name of [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone (CID 137481237) is [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone.
What is the SMILES notation for [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone?
The canonical SMILES for [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone is CCCCCCCCc1ccc(C(=O)N2CCC(N)(CO)C2)cc1.
What is the InChIKey of [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone?
The InChIKey is QPIRRAFCAYISGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19(24)22-14-13-20(21,15-22)16-23/h9-12,23H,2-8,13-16,21H2,1H3.
What are the key properties of [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone?
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone has a molecular weight of 332.49 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone is sourced from PubChem (CID 137481237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).