methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate

C12H23NO3 — CID 70460776

IUPACmethyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate
SMILESCCCC1(N[C@@H](CO)C(=O)OC)CCCC1
InChIInChI=1S/C12H23NO3/c1-3-6-12(7-4-5-8-12)13-10(9-14)11(15)16-2/h10,13-14H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyISAAJBNJIUUQKN-JTQLQIEISA-N
MW229.32 g/mol
LogP1.22
Rot. Bonds6

About methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate

methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate (PubChem CID 70460776) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate
PubChem CID70460776
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate
SMILESCCCC1(N[C@@H](CO)C(=O)OC)CCCC1
InChIInChI=1S/C12H23NO3/c1-3-6-12(7-4-5-8-12)13-10(9-14)11(15)16-2/h10,13-14H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyISAAJBNJIUUQKN-JTQLQIEISA-N
XLogP1.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate (CID 70460776) is methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate is CCCC1(N[C@@H](CO)C(=O)OC)CCCC1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate?
The InChIKey is ISAAJBNJIUUQKN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-6-12(7-4-5-8-12)13-10(9-14)11(15)16-2/h10,13-14H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate?
methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate has a molecular weight of 229.32 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate is sourced from PubChem (CID 70460776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).