(Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid

C14H24ClNO3 — CID 59659406

IUPAC(Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H](Cl)CCN1CCCO
InChIInChI=1S/C14H24ClNO3/c15-12-8-10-16(9-5-11-17)13(12)6-3-1-2-4-7-14(18)19/h1,3,12-13,17H,2,4-11H2,(H,18,19)/b3-1-/t12-,13+/m1/s1
InChIKeyKYPYESPZUQHGNN-APDIZUKHSA-N
MW289.80 g/mol
LogP2.25
Rot. Bonds9

About (Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid

(Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid (PubChem CID 59659406) has the molecular formula C14H24ClNO3 and a molecular weight of 289.80 g/mol. Its IUPAC name is (Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid
PubChem CID59659406
Molecular FormulaC14H24ClNO3
Molecular Weight289.80 g/mol
Exact Mass289.14
IUPAC Name(Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H](Cl)CCN1CCCO
InChIInChI=1S/C14H24ClNO3/c15-12-8-10-16(9-5-11-17)13(12)6-3-1-2-4-7-14(18)19/h1,3,12-13,17H,2,4-11H2,(H,18,19)/b3-1-/t12-,13+/m1/s1
InChIKeyKYPYESPZUQHGNN-APDIZUKHSA-N
XLogP2.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid
CID 10172769
(Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid
CID 142257131
(Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid
CID 160731026
(E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid
CID 24811278
14-hydroxytetradec-5-enoic acid
CID 78383968
20-hydroxyicosa-5,14-dienoic acid
CID 85146176
8-hydroxyoct-5-enoic acid
CID 86081855
(Z)-7-[(1R,2R,3S,4S)-3-(4-hydroxybutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353006
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
(Z)-32-hydroxydotriacont-23-enoic acid
CID 13377993
15-hydroxypentadec-10-enoic acid
CID 165358734
(5E,8E,11Z,14E,17E)-24-hydroxytetracosa-5,8,11,14,17-pentaenoic acid
CID 134916944

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid (CID 59659406) is (Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@H](Cl)CCN1CCCO.
What is the InChIKey of (Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid?
The InChIKey is KYPYESPZUQHGNN-APDIZUKHSA-N. The full InChI is InChI=1S/C14H24ClNO3/c15-12-8-10-16(9-5-11-17)13(12)6-3-1-2-4-7-14(18)19/h1,3,12-13,17H,2,4-11H2,(H,18,19)/b3-1-/t12-,13+/m1/s1.
What are the key properties of (Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid?
(Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid has a molecular weight of 289.80 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid is sourced from PubChem (CID 59659406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).