tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate

C18H33N3O3 — CID 66564211

IUPACtert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](N)C(=O)N(CC1CCN(C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C18H33N3O3/c1-12(2)15(19)16(22)21(14-6-7-14)11-13-8-9-20(10-13)17(23)24-18(3,4)5/h12-15H,6-11,19H2,1-5H3/t13?,15-/m0/s1
InChIKeyYTPCZHDEUMIJKP-WUJWULDRSA-N
MW339.48 g/mol
LogP2.22
Rot. Bonds5

About tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 66564211) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID66564211
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Nametert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](N)C(=O)N(CC1CCN(C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C18H33N3O3/c1-12(2)15(19)16(22)21(14-6-7-14)11-13-8-9-20(10-13)17(23)24-18(3,4)5/h12-15H,6-11,19H2,1-5H3/t13?,15-/m0/s1
InChIKeyYTPCZHDEUMIJKP-WUJWULDRSA-N
XLogP2.22
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 96552237
tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 96552212
tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564169
tert-butyl 3-[[(2-amino-3-methylbutanoyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 77143658
tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate
CID 96552220
tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 96552198
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 96552158
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552182
(2S)-2-amino-N-cyclopropyl-3-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide
CID 66565973
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 66566388
N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]methyl]-N-cyclopropylacetamide
CID 66567716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate (CID 66564211) is tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate is CC(C)[C@H](N)C(=O)N(CC1CCN(C(=O)OC(C)(C)C)C1)C1CC1.
What is the InChIKey of tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YTPCZHDEUMIJKP-WUJWULDRSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-12(2)15(19)16(22)21(14-6-7-14)11-13-8-9-20(10-13)17(23)24-18(3,4)5/h12-15H,6-11,19H2,1-5H3/t13?,15-/m0/s1.
What are the key properties of tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66564211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).