methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate

C12H23N3O3 — CID 113402196

IUPACmethyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(C(=O)C(N)C(C)(C)C)C1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)9(13)10(16)15-6-5-8(7-15)14-11(17)18-4/h8-9H,5-7,13H2,1-4H3,(H,14,17)
InChIKeyHJRLHZORDVUJOT-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.32
Rot. Bonds2

About methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate

methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate (PubChem CID 113402196) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate
PubChem CID113402196
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Namemethyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(C(=O)C(N)C(C)(C)C)C1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)9(13)10(16)15-6-5-8(7-15)14-11(17)18-4/h8-9H,5-7,13H2,1-4H3,(H,14,17)
InChIKeyHJRLHZORDVUJOT-UHFFFAOYSA-N
XLogP0.32
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 103532865
(2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 102957351
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
propan-2-yl 3-(methoxycarbonylamino)pyrrolidine-1-carboxylate
CID 116657633
N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]methanesulfonamide
CID 61164096
N-(1-acetylpiperidin-4-yl)-2-amino-3,3-dimethylbutanamide
CID 68920493
propan-2-yl N-[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]carbamate
CID 58185250
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]acetamide
CID 66567654
2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 171544765
N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]acetamide
CID 77144242
(2S)-2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 103810680

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate (CID 113402196) is methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate is COC(=O)NC1CCN(C(=O)C(N)C(C)(C)C)C1.
What is the InChIKey of methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate?
The InChIKey is HJRLHZORDVUJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,3)9(13)10(16)15-6-5-8(7-15)14-11(17)18-4/h8-9H,5-7,13H2,1-4H3,(H,14,17).
What are the key properties of methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate?
methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate has a molecular weight of 257.33 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 113402196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).