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

C13H21BrN2O3 — CID 150862466

IUPACmethyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C=CBr)C(C)C
InChIInChI=1S/C13H21BrN2O3/c1-9(2)11(15-13(18)19-3)12(17)16-8-4-5-10(16)6-7-14/h6-7,9-11H,4-5,8H2,1-3H3,(H,15,18)/t10-,11-/m0/s1
InChIKeyKSIKSYUCBOJSQL-QWRGUYRKSA-N
MW333.23 g/mol
LogP2.27
Rot. Bonds4

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

methyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 150862466) has the molecular formula C13H21BrN2O3 and a molecular weight of 333.23 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID150862466
Molecular FormulaC13H21BrN2O3
Molecular Weight333.23 g/mol
Exact Mass332.07
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C=CBr)C(C)C
InChIInChI=1S/C13H21BrN2O3/c1-9(2)11(15-13(18)19-3)12(17)16-8-4-5-10(16)6-7-14/h6-7,9-11H,4-5,8H2,1-3H3,(H,15,18)/t10-,11-/m0/s1
InChIKeyKSIKSYUCBOJSQL-QWRGUYRKSA-N
XLogP2.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 150862466) is methyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C=CBr)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KSIKSYUCBOJSQL-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21BrN2O3/c1-9(2)11(15-13(18)19-3)12(17)16-8-4-5-10(16)6-7-14/h6-7,9-11H,4-5,8H2,1-3H3,(H,15,18)/t10-,11-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 333.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-(2-bromoethenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 150862466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).