methyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate

C13H17NO2 — CID 67378910

IUPACmethyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate
SMILESCOC(=O)C(C)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C13H17NO2/c1-9(13(15)16-2)14-12-8-11(12)10-6-4-3-5-7-10/h3-7,9,11-12,14H,8H2,1-2H3/t9?,11-,12+/m1/s1
InChIKeyQPLBIEQMJFTRKD-QZNDUUOJSA-N
MW219.28 g/mol
LogP1.69
Rot. Bonds4

About methyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate

methyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate (PubChem CID 67378910) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate
PubChem CID67378910
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate
SMILESCOC(=O)C(C)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C13H17NO2/c1-9(13(15)16-2)14-12-8-11(12)10-6-4-3-5-7-10/h3-7,9,11-12,14H,8H2,1-2H3/t9?,11-,12+/m1/s1
InChIKeyQPLBIEQMJFTRKD-QZNDUUOJSA-N
XLogP1.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate?
The IUPAC name of methyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate (CID 67378910) is methyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate?
The canonical SMILES for methyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate is COC(=O)C(C)N[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of methyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate?
The InChIKey is QPLBIEQMJFTRKD-QZNDUUOJSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(13(15)16-2)14-12-8-11(12)10-6-4-3-5-7-10/h3-7,9,11-12,14H,8H2,1-2H3/t9?,11-,12+/m1/s1.
What are the key properties of methyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate?
methyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate has a molecular weight of 219.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,2R)-2-phenylcyclopropyl]amino]propanoate is sourced from PubChem (CID 67378910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).