trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate

C13H21NO5 — CID 57187213

IUPACtrans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H](C[C@H]1C[C@H]1C(=O)OCC)NC(C)=O
InChIInChI=1S/C13H21NO5/c1-4-18-12(16)10-6-9(10)7-11(14-8(3)15)13(17)19-5-2/h9-11H,4-7H2,1-3H3,(H,14,15)/t9-,10-,11+/m1/s1
InChIKeyHSYMVRWXLRVINE-MXWKQRLJSA-N
MW271.31 g/mol
LogP0.64
Rot. Bonds7

About trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate (PubChem CID 57187213) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate
PubChem CID57187213
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nametrans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H](C[C@H]1C[C@H]1C(=O)OCC)NC(C)=O
InChIInChI=1S/C13H21NO5/c1-4-18-12(16)10-6-9(10)7-11(14-8(3)15)13(17)19-5-2/h9-11H,4-7H2,1-3H3,(H,14,15)/t9-,10-,11+/m1/s1
InChIKeyHSYMVRWXLRVINE-MXWKQRLJSA-N
XLogP0.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-ethyl (1R,2S)-2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate
CID 57095228
cis-ethyl (1R,2R)-2-propylcyclopropane-1-carboxylate
CID 45090224
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
cis-ethyl (1R,2R)-2-(methylaminomethyl)cyclopropane-1-carboxylate
CID 13039526
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate
CID 124671880
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate
CID 20586261
ethyl 2-acetamido-4-methoxybutanoate
CID 137321070
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
trans-ethyl (1R,2R)-2-acetyloxycyclopropane-1-carboxylate
CID 11423844

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate (CID 57187213) is trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H](C[C@H]1C[C@H]1C(=O)OCC)NC(C)=O.
What is the InChIKey of trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate?
The InChIKey is HSYMVRWXLRVINE-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H21NO5/c1-4-18-12(16)10-6-9(10)7-11(14-8(3)15)13(17)19-5-2/h9-11H,4-7H2,1-3H3,(H,14,15)/t9-,10-,11+/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 57187213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).