2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid

C19H34N2O4 — CID 25312907

IUPAC2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCOCC2)C1
InChIInChI=1S/C19H34N2O4/c1-19(2,3)13-17(22)21-7-5-15(12-18(23)24)16(14-21)4-6-20-8-10-25-11-9-20/h15-16H,4-14H2,1-3H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyPBZRPQWCRSYICZ-HOTGVXAUSA-N
MW354.49 g/mol
LogP2.08
Rot. Bonds6

About 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid (PubChem CID 25312907) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
PubChem CID25312907
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCOCC2)C1
InChIInChI=1S/C19H34N2O4/c1-19(2,3)13-17(22)21-7-5-15(12-18(23)24)16(14-21)4-6-20-8-10-25-11-9-20/h15-16H,4-14H2,1-3H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyPBZRPQWCRSYICZ-HOTGVXAUSA-N
XLogP2.08
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid (CID 25312907) is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid is CC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCOCC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
The InChIKey is PBZRPQWCRSYICZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-19(2,3)13-17(22)21-7-5-15(12-18(23)24)16(14-21)4-6-20-8-10-25-11-9-20/h15-16H,4-14H2,1-3H3,(H,23,24)/t15-,16-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid has a molecular weight of 354.49 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 25312907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).