(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid

C9H17NO3 — CID 126667812

IUPAC(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
SMILESCCCCO[C@H]1CN[C@@H](C(=O)O)C1
InChIInChI=1S/C9H17NO3/c1-2-3-4-13-7-5-8(9(11)12)10-6-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyCAAOHSHDVTZYAO-HTQZYQBOSA-N
MW187.24 g/mol
LogP0.62
Rot. Bonds5

About (2R,4R)-4-butoxypyrrolidine-2-carboxylic acid

(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid (PubChem CID 126667812) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2R,4R)-4-butoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
PubChem CID126667812
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
SMILESCCCCO[C@H]1CN[C@@H](C(=O)O)C1
InChIInChI=1S/C9H17NO3/c1-2-3-4-13-7-5-8(9(11)12)10-6-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyCAAOHSHDVTZYAO-HTQZYQBOSA-N
XLogP0.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-propoxypyrrolidine-2-carboxylic acid
CID 45116070
(2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid
CID 102380312
(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
CID 137347871
(2S,4S)-4-butoxy-2-ethylpyrrolidine
CID 99994451
(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
CID 71070502
(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid
CID 70059420
4-butoxy-2-propylpyrrolidine
CID 102568603
(2R,4S)-4-butoxy-2-butylpyrrolidine
CID 99994485
(2S,4R)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylic acid
CID 168737415
4-methoxypyrrolidine-2-carboxylic acid;hydrochloride
CID 77213691
pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
CID 169203843
[(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol
CID 155531919

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-butoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-butoxypyrrolidine-2-carboxylic acid (CID 126667812) is (2R,4R)-4-butoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-butoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-butoxypyrrolidine-2-carboxylic acid is CCCCO[C@H]1CN[C@@H](C(=O)O)C1.
What is the InChIKey of (2R,4R)-4-butoxypyrrolidine-2-carboxylic acid?
The InChIKey is CAAOHSHDVTZYAO-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-3-4-13-7-5-8(9(11)12)10-6-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m1/s1.
What are the key properties of (2R,4R)-4-butoxypyrrolidine-2-carboxylic acid?
(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid has a molecular weight of 187.24 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-butoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 126667812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).