ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate

C13H25NO3 — CID 124872586

IUPACethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)NC[C@@H]1CC[C@H](C)O1
InChIInChI=1S/C13H25NO3/c1-5-16-13(15)10(3)11(4)14-8-12-7-6-9(2)17-12/h9-12,14H,5-8H2,1-4H3/t9-,10+,11-,12-/m0/s1
InChIKeyZOLCUZCTGCRQPN-USZNOCQGSA-N
MW243.35 g/mol
LogP1.73
Rot. Bonds6

About ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate

ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate (PubChem CID 124872586) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate
PubChem CID124872586
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)NC[C@@H]1CC[C@H](C)O1
InChIInChI=1S/C13H25NO3/c1-5-16-13(15)10(3)11(4)14-8-12-7-6-9(2)17-12/h9-12,14H,5-8H2,1-4H3/t9-,10+,11-,12-/m0/s1
InChIKeyZOLCUZCTGCRQPN-USZNOCQGSA-N
XLogP1.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate with MolForge

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Related Compounds

(2R)-2-[(5-methyloxolan-2-yl)methylamino]propan-1-ol
CID 114985738
1-methoxy-N-[(5-methyloxolan-2-yl)methyl]propan-2-amine
CID 82833761
2-[(5-methyloxolan-2-yl)methylamino]propane-1,3-diol
CID 82835778
methyl 2-methyl-3-(oxolan-2-ylmethylamino)butanoate
CID 79391941
1-ethyl-3-[(5-methyloxolan-2-yl)methyl]urea
CID 130915059
2-[(5-methyloxolan-2-yl)methylamino]ethyl carbamate
CID 83212137
ethyl 3-[(5-methyloxolan-2-yl)methylamino]benzoate
CID 82834519
ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate
CID 100740683
2-methyl-3-[(4-methylcyclohexyl)methylamino]butanoic acid
CID 79398095
1,1-dimethyl-3-[(5-methyloxolan-2-yl)methyl]urea
CID 130951975
3-(cyclobutylmethylamino)-2-methylbutanoic acid
CID 79390885
methyl 2-methyl-3-[(2-methylcyclohexyl)methylamino]butanoate
CID 79391970

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate?
The IUPAC name of ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate (CID 124872586) is ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate.
What is the SMILES notation for ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate?
The canonical SMILES for ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate is CCOC(=O)[C@H](C)[C@H](C)NC[C@@H]1CC[C@H](C)O1.
What is the InChIKey of ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate?
The InChIKey is ZOLCUZCTGCRQPN-USZNOCQGSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-16-13(15)10(3)11(4)14-8-12-7-6-9(2)17-12/h9-12,14H,5-8H2,1-4H3/t9-,10+,11-,12-/m0/s1.
What are the key properties of ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate?
ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate has a molecular weight of 243.35 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-methyl-3-[[(2S,5S)-5-methyloxolan-2-yl]methylamino]butanoate is sourced from PubChem (CID 124872586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).