(4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid

C12H23N2O4+ — CID 57322446

IUPAC(4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCC1C[C@H](CN)C[N+]1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-8-5-9(6-13)7-14(8,10(15)16)11(17)18-12(2,3)4/h8-9H,5-7,13H2,1-4H3/p+1/t8?,9-,14?/m1/s1
InChIKeyCHCPKICXXSDTCC-ZYTOWTHASA-O
MW259.33 g/mol
LogP1.78
Rot. Bonds1

About (4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid

(4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57322446) has the molecular formula C12H23N2O4+ and a molecular weight of 259.33 g/mol. Its IUPAC name is (4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57322446
Molecular FormulaC12H23N2O4+
Molecular Weight259.33 g/mol
Exact Mass259.17
IUPAC Name(4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCC1C[C@H](CN)C[N+]1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-8-5-9(6-13)7-14(8,10(15)16)11(17)18-12(2,3)4/h8-9H,5-7,13H2,1-4H3/p+1/t8?,9-,14?/m1/s1
InChIKeyCHCPKICXXSDTCC-ZYTOWTHASA-O
XLogP1.78
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 91473760
tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate
CID 123639679
tert-butyl N-[3-(aminomethyl)cyclobutyl]carbamate;hydrochloride
CID 126812095
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl 2-amino-2-[3-(aminomethyl)cyclopentyl]acetate
CID 57198840
cis-(1R,4S)-4-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 146437976
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
tert-butyl N-[(1R,2R,4S)-4-(aminomethyl)-2-hydroxycyclopentyl]carbamate
CID 139026814
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 117275876
tert-butyl N-[(1R,3R)-3-(aminomethyl)cyclohexyl]carbamate
CID 71685847

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid (CID 57322446) is (4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid is CC1C[C@H](CN)C[N+]1(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is CHCPKICXXSDTCC-ZYTOWTHASA-O. The full InChI is InChI=1S/C12H22N2O4/c1-8-5-9(6-13)7-14(8,10(15)16)11(17)18-12(2,3)4/h8-9H,5-7,13H2,1-4H3/p+1/t8?,9-,14?/m1/s1.
What are the key properties of (4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
(4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57322446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).