[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate

C20H32N3O3+ — CID 7496519

IUPAC[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1
InChIInChI=1S/C20H31N3O3/c1-15(2)20(25)26-14-19(24)21-13-18(23-11-5-6-12-23)16-7-9-17(10-8-16)22(3)4/h7-10,15,18H,5-6,11-14H2,1-4H3,(H,21,24)/p+1/t18-/m0/s1
InChIKeyCWTGCDCKBHDFRL-SFHVURJKSA-O
MW362.49 g/mol
LogP0.79
Rot. Bonds8

About [2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate

[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate (PubChem CID 7496519) has the molecular formula C20H32N3O3+ and a molecular weight of 362.49 g/mol. Its IUPAC name is [2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate
PubChem CID7496519
Molecular FormulaC20H32N3O3+
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1
InChIInChI=1S/C20H31N3O3/c1-15(2)20(25)26-14-19(24)21-13-18(23-11-5-6-12-23)16-7-9-17(10-8-16)22(3)4/h7-10,15,18H,5-6,11-14H2,1-4H3,(H,21,24)/p+1/t18-/m0/s1
InChIKeyCWTGCDCKBHDFRL-SFHVURJKSA-O
XLogP0.79
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide
CID 7496544
2-(3,4-dimethoxyphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 7496484
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
CID 7496443
N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7639483
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]cyclopentanecarboxamide
CID 7496290
N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7644820
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide
CID 7639450
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-methylphenoxy)acetamide
CID 7496943
3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
CID 7496527
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7645319
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea
CID 7496614

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate (CID 7496519) is [2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate is CC(C)C(=O)OCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1.
What is the InChIKey of [2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate?
The InChIKey is CWTGCDCKBHDFRL-SFHVURJKSA-O. The full InChI is InChI=1S/C20H31N3O3/c1-15(2)20(25)26-14-19(24)21-13-18(23-11-5-6-12-23)16-7-9-17(10-8-16)22(3)4/h7-10,15,18H,5-6,11-14H2,1-4H3,(H,21,24)/p+1/t18-/m0/s1.
What are the key properties of [2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate?
[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate has a molecular weight of 362.49 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 7496519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).