methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate

C12H19N3O2 — CID 99778948

IUPACmethyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate
SMILESCCn1ccnc1CN[C@H](C(=O)OC)C1CC1
InChIInChI=1S/C12H19N3O2/c1-3-15-7-6-13-10(15)8-14-11(9-4-5-9)12(16)17-2/h6-7,9,11,14H,3-5,8H2,1-2H3/t11-/m0/s1
InChIKeyYEANOXXXXOGRGC-NSHDSACASA-N
MW237.30 g/mol
LogP0.94
Rot. Bonds6

About methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate

methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate (PubChem CID 99778948) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate
PubChem CID99778948
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Namemethyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate
SMILESCCn1ccnc1CN[C@H](C(=O)OC)C1CC1
InChIInChI=1S/C12H19N3O2/c1-3-15-7-6-13-10(15)8-14-11(9-4-5-9)12(16)17-2/h6-7,9,11,14H,3-5,8H2,1-2H3/t11-/m0/s1
InChIKeyYEANOXXXXOGRGC-NSHDSACASA-N
XLogP0.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate?
The IUPAC name of methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate (CID 99778948) is methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate.
What is the SMILES notation for methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate?
The canonical SMILES for methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate is CCn1ccnc1CN[C@H](C(=O)OC)C1CC1.
What is the InChIKey of methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate?
The InChIKey is YEANOXXXXOGRGC-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-15-7-6-13-10(15)8-14-11(9-4-5-9)12(16)17-2/h6-7,9,11,14H,3-5,8H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate?
methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate has a molecular weight of 237.30 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate is sourced from PubChem (CID 99778948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).