2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid

C14H27N3O2 — CID 55143176

IUPAC2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid
SMILESNC(CCN1CCC(CN2CCCC2)CC1)C(=O)O
InChIInChI=1S/C14H27N3O2/c15-13(14(18)19)5-10-16-8-3-12(4-9-16)11-17-6-1-2-7-17/h12-13H,1-11,15H2,(H,18,19)
InChIKeyRKBCGBCIBLWGRE-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.60
Rot. Bonds6

About 2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid

2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid (PubChem CID 55143176) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid
PubChem CID55143176
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid
SMILESNC(CCN1CCC(CN2CCCC2)CC1)C(=O)O
InChIInChI=1S/C14H27N3O2/c15-13(14(18)19)5-10-16-8-3-12(4-9-16)11-17-6-1-2-7-17/h12-13H,1-11,15H2,(H,18,19)
InChIKeyRKBCGBCIBLWGRE-UHFFFAOYSA-N
XLogP0.60
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid?
The IUPAC name of 2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid (CID 55143176) is 2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid.
What is the SMILES notation for 2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid?
The canonical SMILES for 2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid is NC(CCN1CCC(CN2CCCC2)CC1)C(=O)O.
What is the InChIKey of 2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid?
The InChIKey is RKBCGBCIBLWGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c15-13(14(18)19)5-10-16-8-3-12(4-9-16)11-17-6-1-2-7-17/h12-13H,1-11,15H2,(H,18,19).
What are the key properties of 2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid?
2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid has a molecular weight of 269.39 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 55143176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).