potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate

C17H22KNO4 — CID 4715370

IUPACpotassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
SMILESCc1ccccc1C1C(C(=O)[O-])CCN1C(=O)OC(C)(C)C.[K+]
InChIInChI=1S/C17H23NO4.K/c1-11-7-5-6-8-12(11)14-13(15(19)20)9-10-18(14)16(21)22-17(2,3)4;/h5-8,13-14H,9-10H2,1-4H3,(H,19,20);/q;+1/p-1
InChIKeyXRFRAKSMPIZZSR-UHFFFAOYSA-M
MW343.46 g/mol
LogP-0.95
Rot. Bonds2

About potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate

potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate (PubChem CID 4715370) has the molecular formula C17H22KNO4 and a molecular weight of 343.46 g/mol. Its IUPAC name is potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namepotassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
PubChem CID4715370
Molecular FormulaC17H22KNO4
Molecular Weight343.46 g/mol
Exact Mass343.12
IUPAC Namepotassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
SMILESCc1ccccc1C1C(C(=O)[O-])CCN1C(=O)OC(C)(C)C.[K+]
InChIInChI=1S/C17H23NO4.K/c1-11-7-5-6-8-12(11)14-13(15(19)20)9-10-18(14)16(21)22-17(2,3)4;/h5-8,13-14H,9-10H2,1-4H3,(H,19,20);/q;+1/p-1
InChIKeyXRFRAKSMPIZZSR-UHFFFAOYSA-M
XLogP-0.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51695333
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269
tert-butyl (2S,3R)-3-amino-2-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671016
tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124670975
tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 59438636
tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
tert-butyl (2R,3R)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54027843
tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
CID 95566698
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370

Frequently Asked Questions

What is the IUPAC name of potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate?
The IUPAC name of potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate (CID 4715370) is potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate?
The canonical SMILES for potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate is Cc1ccccc1C1C(C(=O)[O-])CCN1C(=O)OC(C)(C)C.[K+].
What is the InChIKey of potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate?
The InChIKey is XRFRAKSMPIZZSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23NO4.K/c1-11-7-5-6-8-12(11)14-13(15(19)20)9-10-18(14)16(21)22-17(2,3)4;/h5-8,13-14H,9-10H2,1-4H3,(H,19,20);/q;+1/p-1.
What are the key properties of potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate?
potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate has a molecular weight of 343.46 g/mol, XLogP of -0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 4715370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).