5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid

C11H21N3O3 — CID 59071905

IUPAC5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCN[C@@H]1CN(C(=O)CCCC(=O)O)C[C@H]1NC
InChIInChI=1S/C11H21N3O3/c1-12-8-6-14(7-9(8)13-2)10(15)4-3-5-11(16)17/h8-9,12-13H,3-7H2,1-2H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyAVGZDRHKGNAVKN-RKDXNWHRSA-N
MW243.31 g/mol
LogP-0.74
Rot. Bonds6

About 5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid

5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 59071905) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID59071905
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCN[C@@H]1CN(C(=O)CCCC(=O)O)C[C@H]1NC
InChIInChI=1S/C11H21N3O3/c1-12-8-6-14(7-9(8)13-2)10(15)4-3-5-11(16)17/h8-9,12-13H,3-7H2,1-2H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyAVGZDRHKGNAVKN-RKDXNWHRSA-N
XLogP-0.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 90145928
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pentane-1,5-dione
CID 896367
5-(4-acetamidopiperidin-1-yl)-5-oxopentanoic acid
CID 113402147
5-(3-methoxycarbonylpiperidin-1-yl)-5-oxopentanoic acid
CID 115534000
CID 87067075
CID 87067075
1-[3-methyl-4-(methylamino)piperidin-1-yl]pentan-1-one
CID 114498267
1-(4-carboxybutanoyl)piperidine-3-carboxylic acid
CID 54794401
5-[3-(hydroxymethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 43590262
5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-5-oxopentanoic acid
CID 107214631
5-oxo-5-(4-oxopiperidin-1-yl)pentanoic acid
CID 2760467
1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one
CID 130410946
5-oxo-5-(3-piperidin-1-ylpyrrolidin-1-yl)pentanoic acid
CID 63168015

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid (CID 59071905) is 5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid is CN[C@@H]1CN(C(=O)CCCC(=O)O)C[C@H]1NC.
What is the InChIKey of 5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is AVGZDRHKGNAVKN-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-12-8-6-14(7-9(8)13-2)10(15)4-3-5-11(16)17/h8-9,12-13H,3-7H2,1-2H3,(H,16,17)/t8-,9-/m1/s1.
What are the key properties of 5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid?
5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 243.31 g/mol, XLogP of -0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R)-3,4-bis(methylamino)pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 59071905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).