2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid

C12H23NO4 — CID 106102621

IUPAC2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid
SMILESCCCCC(NCC1(O)CCOC1C)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-4-5-10(11(14)15)13-8-12(16)6-7-17-9(12)2/h9-10,13,16H,3-8H2,1-2H3,(H,14,15)
InChIKeyPCVVHQOEWOCWNZ-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.76
Rot. Bonds7

About 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid

2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid (PubChem CID 106102621) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid
PubChem CID106102621
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid
SMILESCCCCC(NCC1(O)CCOC1C)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-4-5-10(11(14)15)13-8-12(16)6-7-17-9(12)2/h9-10,13,16H,3-8H2,1-2H3,(H,14,15)
InChIKeyPCVVHQOEWOCWNZ-UHFFFAOYSA-N
XLogP0.76
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-hydroxycyclohexyl)methylamino]hexanoic acid
CID 103253670
2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanamide
CID 106101086
6-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylheptanamide
CID 106101679
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]acetamide
CID 107302191
3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid
CID 106101058
3-[(1-methoxybutan-2-ylamino)methyl]-2-methyloxolan-3-ol
CID 107270775
3-heptyl-2-methyloxolan-3-ol
CID 82718796
2-(oxan-2-ylmethylamino)hexanoic acid
CID 103243520
2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid
CID 103259903
2-[(2-methyloxolane-3-carbonyl)amino]hexanoic acid
CID 79750914
3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1,1-dimethylurea
CID 107268631
2-[(2-methyloxolan-2-yl)methylamino]pentanoic acid
CID 83040810

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid?
The IUPAC name of 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid (CID 106102621) is 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid.
What is the SMILES notation for 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid?
The canonical SMILES for 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid is CCCCC(NCC1(O)CCOC1C)C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid?
The InChIKey is PCVVHQOEWOCWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-4-5-10(11(14)15)13-8-12(16)6-7-17-9(12)2/h9-10,13,16H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid?
2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]hexanoic acid is sourced from PubChem (CID 106102621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).