4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid

C14H27NO3 — CID 174164487

IUPAC4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid
SMILESCCCCC(C)N1CC[C@H](O)[C@H]1CCCC(=O)O
InChIInChI=1S/C14H27NO3/c1-3-4-6-11(2)15-10-9-13(16)12(15)7-5-8-14(17)18/h11-13,16H,3-10H2,1-2H3,(H,17,18)/t11?,12-,13+/m1/s1
InChIKeyVYVRKNDJOYGFII-HDYSRYHKSA-N
MW257.37 g/mol
LogP2.26
Rot. Bonds8

About 4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid

4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid (PubChem CID 174164487) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid
PubChem CID174164487
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid
SMILESCCCCC(C)N1CC[C@H](O)[C@H]1CCCC(=O)O
InChIInChI=1S/C14H27NO3/c1-3-4-6-11(2)15-10-9-13(16)12(15)7-5-8-14(17)18/h11-13,16H,3-10H2,1-2H3,(H,17,18)/t11?,12-,13+/m1/s1
InChIKeyVYVRKNDJOYGFII-HDYSRYHKSA-N
XLogP2.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid?
The IUPAC name of 4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid (CID 174164487) is 4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid is CCCCC(C)N1CC[C@H](O)[C@H]1CCCC(=O)O.
What is the InChIKey of 4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid?
The InChIKey is VYVRKNDJOYGFII-HDYSRYHKSA-N. The full InChI is InChI=1S/C14H27NO3/c1-3-4-6-11(2)15-10-9-13(16)12(15)7-5-8-14(17)18/h11-13,16H,3-10H2,1-2H3,(H,17,18)/t11?,12-,13+/m1/s1.
What are the key properties of 4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid?
4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 174164487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).