methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate

C11H19NO4 — CID 97019343

IUPACmethyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate
SMILESCOC(=O)[C@@H](C)CC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C11H19NO4/c1-8(11(14)15-2)6-10(13)12-7-9-4-3-5-16-9/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyPFQBMJPWIFCDSJ-IUCAKERBSA-N
MW229.28 g/mol
LogP0.48
Rot. Bonds5

About methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate

methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate (PubChem CID 97019343) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate
PubChem CID97019343
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate
SMILESCOC(=O)[C@@H](C)CC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C11H19NO4/c1-8(11(14)15-2)6-10(13)12-7-9-4-3-5-16-9/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyPFQBMJPWIFCDSJ-IUCAKERBSA-N
XLogP0.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 3509797
(2S)-2-amino-N-(oxolan-2-ylmethyl)propanamide
CID 61145996
2-amino-N-(oxolan-2-ylmethyl)propanamide
CID 24697469
3-(ethylamino)-N-(oxan-2-ylmethyl)butanamide
CID 62832746
methyl 4-oxo-4-(oxolan-2-ylmethylamino)butanoate
CID 112511188
methyl 2-methyl-3-(oxolan-2-ylmethylamino)butanoate
CID 79391941
methyl 3-methyl-2-(oxolan-2-ylmethylamino)butanoate
CID 43386449
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40531863
(3R)-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 1122236
(3S)-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 1122235
2-(oxolan-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 110696563
2-methyl-3-(oxolan-2-ylmethylcarbamoylamino)propanoic acid
CID 62669383

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate?
The IUPAC name of methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate (CID 97019343) is methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate.
What is the SMILES notation for methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate?
The canonical SMILES for methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate is COC(=O)[C@@H](C)CC(=O)NC[C@@H]1CCCO1.
What is the InChIKey of methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate?
The InChIKey is PFQBMJPWIFCDSJ-IUCAKERBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8(11(14)15-2)6-10(13)12-7-9-4-3-5-16-9/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate?
methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate has a molecular weight of 229.28 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate is sourced from PubChem (CID 97019343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).