tert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate

C18H33N3O3 — CID 138014204

IUPACtert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate
SMILESCC(=O)NC1CCN(CC2CC(C)(C)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H33N3O3/c1-13(22)19-14-7-8-20(10-14)11-15-9-18(5,6)12-21(15)16(23)24-17(2,3)4/h14-15H,7-12H2,1-6H3,(H,19,22)
InChIKeyNYLXYVQJBDWIGQ-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate

tert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate (PubChem CID 138014204) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate
PubChem CID138014204
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Nametert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate
SMILESCC(=O)NC1CCN(CC2CC(C)(C)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H33N3O3/c1-13(22)19-14-7-8-20(10-14)11-15-9-18(5,6)12-21(15)16(23)24-17(2,3)4/h14-15H,7-12H2,1-6H3,(H,19,22)
InChIKeyNYLXYVQJBDWIGQ-UHFFFAOYSA-N
XLogP2.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[[(3R)-3-acetamidopiperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 124734232
N-[(3R)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]acetamide
CID 58877738
tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699
tert-butyl (2R)-2-(aminomethyl)-5,5-dimethylpiperidine-1-carboxylate
CID 124603858
N-[1-(2-oxopropyl)pyrrolidin-3-yl]acetamide
CID 58937983
ethane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 142042736
tert-butyl (1S,5R)-1-[[4-(cyclopropanecarbonylamino)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124725813
2-(3-acetamidopyrrolidin-1-yl)acetic acid
CID 66567726
tert-butyl N-[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]carbamate
CID 53256386
tert-butyl N-[(3R)-1-propylpyrrolidin-3-yl]carbamate
CID 59535746
tert-butyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66565985
N-[1-(2-aminoethyl)pyrrolidin-3-yl]acetamide
CID 23450282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate (CID 138014204) is tert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate is CC(=O)NC1CCN(CC2CC(C)(C)CN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate?
The InChIKey is NYLXYVQJBDWIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-13(22)19-14-7-8-20(10-14)11-15-9-18(5,6)12-21(15)16(23)24-17(2,3)4/h14-15H,7-12H2,1-6H3,(H,19,22).
What are the key properties of tert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate?
tert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-acetamidopyrrolidin-1-yl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 138014204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).