(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid

C18H27NO3 — CID 71070502

IUPAC(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCc1ccc(O[C@H]2CN[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)22-16-12-17(18(20)21)19-13-16/h8-11,16-17,19H,2-7,12-13H2,1H3,(H,20,21)/t16-,17-/m1/s1
InChIKeyDHACHXDRKVAVGC-IAGOWNOFSA-N
MW305.42 g/mol
LogP3.39
Rot. Bonds9

About (2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid

(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid (PubChem CID 71070502) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
PubChem CID71070502
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCc1ccc(O[C@H]2CN[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)22-16-12-17(18(20)21)19-13-16/h8-11,16-17,19H,2-7,12-13H2,1H3,(H,20,21)/t16-,17-/m1/s1
InChIKeyDHACHXDRKVAVGC-IAGOWNOFSA-N
XLogP3.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.39
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-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid
CID 25005854
(2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid
CID 24754776
(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid
CID 58003784
(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
CID 137347871
ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate
CID 150842881
(2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid
CID 102380312
5-[4-(3-methylcyclobutyl)oxyphenyl]pentanoic acid
CID 70920975
N-(4-butylphenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214462
(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid
CID 70059420
5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid
CID 123356304
2-(4-octylphenoxy)acetic acid
CID 27145
(4-hexadecylphenyl) dodecanoate
CID 70230954

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid (CID 71070502) is (2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid is CCCCCCCc1ccc(O[C@H]2CN[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is DHACHXDRKVAVGC-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)22-16-12-17(18(20)21)19-13-16/h8-11,16-17,19H,2-7,12-13H2,1H3,(H,20,21)/t16-,17-/m1/s1.
What are the key properties of (2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71070502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).