[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate

C17H21N3O3 — CID 94828693

IUPAC[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)N(C)C)c(C)n1-c1ccccn1
InChIInChI=1S/C17H21N3O3/c1-11-10-14(17(22)23-13(3)16(21)19(4)5)12(2)20(11)15-8-6-7-9-18-15/h6-10,13H,1-5H3/t13-/m1/s1
InChIKeyBCDUMNBJBDQSJW-CYBMUJFWSA-N
MW315.37 g/mol
LogP2.12
Rot. Bonds4

About [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate

[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate (PubChem CID 94828693) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate
PubChem CID94828693
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)N(C)C)c(C)n1-c1ccccn1
InChIInChI=1S/C17H21N3O3/c1-11-10-14(17(22)23-13(3)16(21)19(4)5)12(2)20(11)15-8-6-7-9-18-15/h6-10,13H,1-5H3/t13-/m1/s1
InChIKeyBCDUMNBJBDQSJW-CYBMUJFWSA-N
XLogP2.12
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate with MolForge

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Related Compounds

[1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 18226718
2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid
CID 122067279
(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119360329
2,5-dimethyl-N-[2-(methylamino)propyl]-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120831614
N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 119996973
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120509004
N,2,5-trimethyl-N-[3-(2-methylphenoxy)propyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55956171
[2-(cyclopropylmethylamino)-2-oxoethyl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate
CID 71896912
(2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid
CID 119364267
N-[(2R)-2-(ethylamino)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120654138
N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55634896
N,2,5-trimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55635322

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate?
The IUPAC name of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate (CID 94828693) is [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate?
The canonical SMILES for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate is Cc1cc(C(=O)O[C@H](C)C(=O)N(C)C)c(C)n1-c1ccccn1.
What is the InChIKey of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate?
The InChIKey is BCDUMNBJBDQSJW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-10-14(17(22)23-13(3)16(21)19(4)5)12(2)20(11)15-8-6-7-9-18-15/h6-10,13H,1-5H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate?
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 94828693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).