tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate

C18H24N2O4 — CID 151355261

IUPACtert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]1(C)C(=O)c1cccc(C=O)c1N
InChIInChI=1S/C18H24N2O4/c1-17(2,3)24-16(23)20-10-6-9-18(20,4)15(22)13-8-5-7-12(11-21)14(13)19/h5,7-8,11H,6,9-10,19H2,1-4H3/t18-/m1/s1
InChIKeyONIOCUBARIYHCF-GOSISDBHSA-N
MW332.40 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 151355261) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate
PubChem CID151355261
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]1(C)C(=O)c1cccc(C=O)c1N
InChIInChI=1S/C18H24N2O4/c1-17(2,3)24-16(23)20-10-6-9-18(20,4)15(22)13-8-5-7-12(11-21)14(13)19/h5,7-8,11H,6,9-10,19H2,1-4H3/t18-/m1/s1
InChIKeyONIOCUBARIYHCF-GOSISDBHSA-N
XLogP3.05
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 123872948
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 118142608
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 129277246
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylate
CID 27281685
tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 150993777
tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 143508321
tert-butyl 2-amino-2-methylpiperidine-1-carboxylate
CID 69118170
tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate
CID 177311829

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate (CID 151355261) is tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@]1(C)C(=O)c1cccc(C=O)c1N.
What is the InChIKey of tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is ONIOCUBARIYHCF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-17(2,3)24-16(23)20-10-6-9-18(20,4)15(22)13-8-5-7-12(11-21)14(13)19/h5,7-8,11H,6,9-10,19H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 151355261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).