methyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C13H23N3O3 — CID 89010926

IUPACmethyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C13H23N3O3/c1-8(2)11(15-13(18)19-4)12(17)16-7-5-6-10(16)9(3)14/h8,10-11H,3,5-7,14H2,1-2,4H3,(H,15,18)/t10-,11-/m0/s1
InChIKeyANKTWFXEUUHNMV-QWRGUYRKSA-N
MW269.34 g/mol
LogP0.83
Rot. Bonds4

About methyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89010926) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID89010926
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C13H23N3O3/c1-8(2)11(15-13(18)19-4)12(17)16-7-5-6-10(16)9(3)14/h8,10-11H,3,5-7,14H2,1-2,4H3,(H,15,18)/t10-,11-/m0/s1
InChIKeyANKTWFXEUUHNMV-QWRGUYRKSA-N
XLogP0.83
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89010926) is methyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ANKTWFXEUUHNMV-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-8(2)11(15-13(18)19-4)12(17)16-7-5-6-10(16)9(3)14/h8,10-11H,3,5-7,14H2,1-2,4H3,(H,15,18)/t10-,11-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 269.34 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89010926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).