[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone

C15H22N2O4 — CID 118787188

IUPAC[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2ccc(OCCCN)cc2)C[C@@H]1O
InChIInChI=1S/C15H22N2O4/c1-20-14-10-17(9-13(14)18)15(19)11-3-5-12(6-4-11)21-8-2-7-16/h3-6,13-14,18H,2,7-10,16H2,1H3/t13-,14-/m0/s1
InChIKeyNKRPCFHYYUFSFD-KBPBESRZSA-N
MW294.35 g/mol
LogP0.25
Rot. Bonds6

About [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone

[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone (PubChem CID 118787188) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone
PubChem CID118787188
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2ccc(OCCCN)cc2)C[C@@H]1O
InChIInChI=1S/C15H22N2O4/c1-20-14-10-17(9-13(14)18)15(19)11-3-5-12(6-4-11)21-8-2-7-16/h3-6,13-14,18H,2,7-10,16H2,1H3/t13-,14-/m0/s1
InChIKeyNKRPCFHYYUFSFD-KBPBESRZSA-N
XLogP0.25
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone
CID 110145694
[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone
CID 110145311
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120656604
[3-(3-aminopropoxy)-4-methylphenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 118768901
3-amino-1-(3-hydroxy-4-methoxypyrrolidin-1-yl)propan-1-one
CID 121203853
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120743964
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348
[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone
CID 137339953
1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118061
[(3R)-3-aminopyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119412519
(3-hydroxypiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 110878335
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone (CID 118787188) is [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone is CO[C@H]1CN(C(=O)c2ccc(OCCCN)cc2)C[C@@H]1O.
What is the InChIKey of [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone?
The InChIKey is NKRPCFHYYUFSFD-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-20-14-10-17(9-13(14)18)15(19)11-3-5-12(6-4-11)21-8-2-7-16/h3-6,13-14,18H,2,7-10,16H2,1H3/t13-,14-/m0/s1.
What are the key properties of [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone?
[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone has a molecular weight of 294.35 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 118787188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).