5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile

C14H19N3O2 — CID 97238740

IUPAC5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1CCC[C@H]1C(C)(C)O
InChIInChI=1S/C14H19N3O2/c1-14(2,19)12-5-4-6-17(12)13(18)11-7-10(8-15)9-16(11)3/h7,9,12,19H,4-6H2,1-3H3/t12-/m0/s1
InChIKeyLGZYHUOWAWLVLT-LBPRGKRZSA-N
MW261.32 g/mol
LogP1.27
Rot. Bonds2

About 5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile

5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile (PubChem CID 97238740) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
PubChem CID97238740
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1CCC[C@H]1C(C)(C)O
InChIInChI=1S/C14H19N3O2/c1-14(2,19)12-5-4-6-17(12)13(18)11-7-10(8-15)9-16(11)3/h7,9,12,19H,4-6H2,1-3H3/t12-/m0/s1
InChIKeyLGZYHUOWAWLVLT-LBPRGKRZSA-N
XLogP1.27
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[(2R)-2-[(N-methylanilino)methyl]pyrrolidine-1-carbonyl]pyrrole-3-carbonitrile
CID 97222261
5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 137342299
(3-chloro-4-fluorophenyl)-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 86781661
5-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 172897134
(5-ethyl-3-methylfuran-2-yl)-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 84594570
1-(4-amino-1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide
CID 43643152
1-methyl-5-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pyrrole-3-carbonitrile
CID 128996045
3-[(3R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 97283182
1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile
CID 74246738
5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile
CID 125142396
5-[(5S)-7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 97152613
5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 72842351

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile (CID 97238740) is 5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile is Cn1cc(C#N)cc1C(=O)N1CCC[C@H]1C(C)(C)O.
What is the InChIKey of 5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is LGZYHUOWAWLVLT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(2,19)12-5-4-6-17(12)13(18)11-7-10(8-15)9-16(11)3/h7,9,12,19H,4-6H2,1-3H3/t12-/m0/s1.
What are the key properties of 5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 261.32 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 97238740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).