cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid

C18H24ClNO5 — CID 120675561

IUPACcis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESCCCOc1c(Cl)cc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1OCC
InChIInChI=1S/C18H24ClNO5/c1-3-7-25-16-14(19)9-12(10-15(16)24-4-2)17(21)20-13-6-5-11(8-13)18(22)23/h9-11,13H,3-8H2,1-2H3,(H,20,21)(H,22,23)/t11-,13+/m0/s1
InChIKeyKLFXBMCDOTZURL-WCQYABFASA-N
MW369.85 g/mol
LogP3.51
Rot. Bonds8

About cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120675561) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120675561
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Namecis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESCCCOc1c(Cl)cc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1OCC
InChIInChI=1S/C18H24ClNO5/c1-3-7-25-16-14(19)9-12(10-15(16)24-4-2)17(21)20-13-6-5-11(8-13)18(22)23/h9-11,13H,3-8H2,1-2H3,(H,20,21)(H,22,23)/t11-,13+/m0/s1
InChIKeyKLFXBMCDOTZURL-WCQYABFASA-N
XLogP3.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-ethoxy-N-(2-methylpiperidin-4-yl)-4-propoxybenzamide;hydrochloride
CID 120600118
N-(4-aminocyclohexyl)-3-chloro-5-ethoxy-4-propoxybenzamide;hydrochloride
CID 119475557
3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethoxy-4-propoxybenzamide
CID 51923190
cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120674848
3-chloro-5-ethoxy-N-(2-methylpiperidin-3-yl)-4-propoxybenzamide;hydrochloride
CID 120575515
3-[(4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032521
cis-(1S,3R)-3-[(5-chloro-2-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676512
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
N-(2-amino-1-cyclopropylethyl)-3-chloro-5-ethoxy-4-propoxybenzamide;hydrochloride
CID 119614001
(3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952644
3-chloro-5-methoxy-N-piperidin-3-yl-4-propoxybenzamide;hydrochloride
CID 119428031

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid (CID 120675561) is cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid is CCCOc1c(Cl)cc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1OCC.
What is the InChIKey of cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is KLFXBMCDOTZURL-WCQYABFASA-N. The full InChI is InChI=1S/C18H24ClNO5/c1-3-7-25-16-14(19)9-12(10-15(16)24-4-2)17(21)20-13-6-5-11(8-13)18(22)23/h9-11,13H,3-8H2,1-2H3,(H,20,21)(H,22,23)/t11-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 369.85 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).