[(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C12H19NO3 — CID 22525444

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESC[C@@H](OC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)C(N)=O
InChIInChI=1S/C12H19NO3/c1-7(12(13)15)16-11(14)6-10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H2,13,15)/t7-,8+,9-,10-/m1/s1
InChIKeyDFXKEDVLMBGDNH-UTINFBMNSA-N
MW225.29 g/mol
LogP1.23
Rot. Bonds4

About [(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 22525444) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID22525444
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESC[C@@H](OC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)C(N)=O
InChIInChI=1S/C12H19NO3/c1-7(12(13)15)16-11(14)6-10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H2,13,15)/t7-,8+,9-,10-/m1/s1
InChIKeyDFXKEDVLMBGDNH-UTINFBMNSA-N
XLogP1.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 22525444) is [(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is C[C@@H](OC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is DFXKEDVLMBGDNH-UTINFBMNSA-N. The full InChI is InChI=1S/C12H19NO3/c1-7(12(13)15)16-11(14)6-10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H2,13,15)/t7-,8+,9-,10-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 225.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 22525444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).