(2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid

C15H26N2O4 — CID 67431243

IUPAC(2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid
SMILESC=CCO[C@H]1CN(C(=O)O)[C@](C(=O)N(C)C)(C(C)(C)C)C1
InChIInChI=1S/C15H26N2O4/c1-7-8-21-11-9-15(14(2,3)4,12(18)16(5)6)17(10-11)13(19)20/h7,11H,1,8-10H2,2-6H3,(H,19,20)/t11-,15-/m1/s1
InChIKeyCWWUARKHHUEGKI-IAQYHMDHSA-N
MW298.38 g/mol
LogP1.81
Rot. Bonds4

About (2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid

(2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid (PubChem CID 67431243) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid
PubChem CID67431243
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name(2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid
SMILESC=CCO[C@H]1CN(C(=O)O)[C@](C(=O)N(C)C)(C(C)(C)C)C1
InChIInChI=1S/C15H26N2O4/c1-7-8-21-11-9-15(14(2,3)4,12(18)16(5)6)17(10-11)13(19)20/h7,11H,1,8-10H2,2-6H3,(H,19,20)/t11-,15-/m1/s1
InChIKeyCWWUARKHHUEGKI-IAQYHMDHSA-N
XLogP1.81
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 67430111
(2R,4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 66593351
2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate
CID 70072161
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
(2S)-2-tert-butyl-2-[methoxy(methyl)carbamoyl]azetidine-1-carboxylic acid
CID 87333790
(2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid
CID 67000428
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554
(2R,4R)-2-tert-butyl-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 69059096
(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid
CID 67286151
(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 125425287
N,N-dimethyl-1-prop-2-enylcyclopropane-1-carboxamide
CID 118166293
tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391602

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid (CID 67431243) is (2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid is C=CCO[C@H]1CN(C(=O)O)[C@](C(=O)N(C)C)(C(C)(C)C)C1.
What is the InChIKey of (2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid?
The InChIKey is CWWUARKHHUEGKI-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-7-8-21-11-9-15(14(2,3)4,12(18)16(5)6)17(10-11)13(19)20/h7,11H,1,8-10H2,2-6H3,(H,19,20)/t11-,15-/m1/s1.
What are the key properties of (2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67431243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).