(Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid

C21H36ClNO3 — CID 10172769

IUPAC(Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid
SMILESCCC1(C(O)CCCN2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIInChI=1S/C21H36ClNO3/c1-2-21(13-8-14-21)19(24)10-7-15-23-16-12-17(22)18(23)9-5-3-4-6-11-20(25)26/h3,5,17-19,24H,2,4,6-16H2,1H3,(H,25,26)/b5-3-/t17-,18+,19?/m1/s1
InChIKeyZUBWYRGWYZPOJG-ZYBDUAIHSA-N
MW385.98 g/mol
LogP4.59
Rot. Bonds12

About (Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid

(Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid (PubChem CID 10172769) has the molecular formula C21H36ClNO3 and a molecular weight of 385.98 g/mol. Its IUPAC name is (Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid
PubChem CID10172769
Molecular FormulaC21H36ClNO3
Molecular Weight385.98 g/mol
Exact Mass385.24
IUPAC Name(Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid
SMILESCCC1(C(O)CCCN2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIInChI=1S/C21H36ClNO3/c1-2-21(13-8-14-21)19(24)10-7-15-23-16-12-17(22)18(23)9-5-3-4-6-11-20(25)26/h3,5,17-19,24H,2,4,6-16H2,1H3,(H,25,26)/b5-3-/t17-,18+,19?/m1/s1
InChIKeyZUBWYRGWYZPOJG-ZYBDUAIHSA-N
XLogP4.59
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.98
LogP ≤ 54.59
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)-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
(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)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid
CID 59659406
methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate
CID 66993378
(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 70138738
4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid
CID 10238240
(Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one
CID 58319509
7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid
CID 59956958
(E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid
CID 24811278
icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 90218945
methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate
CID 77246889
7-[1-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]heptanoic acid
CID 10150673

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid (CID 10172769) is (Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid is CCC1(C(O)CCCN2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)CCC1.
What is the InChIKey of (Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid?
The InChIKey is ZUBWYRGWYZPOJG-ZYBDUAIHSA-N. The full InChI is InChI=1S/C21H36ClNO3/c1-2-21(13-8-14-21)19(24)10-7-15-23-16-12-17(22)18(23)9-5-3-4-6-11-20(25)26/h3,5,17-19,24H,2,4,6-16H2,1H3,(H,25,26)/b5-3-/t17-,18+,19?/m1/s1.
What are the key properties of (Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid?
(Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid has a molecular weight of 385.98 g/mol, XLogP of 4.59, 12 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-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid is sourced from PubChem (CID 10172769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).