cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid

C18H25NO4 — CID 120674983

IUPACcis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC(Oc1cccc(C(C)C)c1)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C18H25NO4/c1-11(2)13-5-4-6-16(10-13)23-12(3)17(20)19-15-8-7-14(9-15)18(21)22/h4-6,10-12,14-15H,7-9H2,1-3H3,(H,19,20)(H,21,22)/t12?,14-,15+/m0/s1
InChIKeyLOZYLTYCTCNZFU-JQXSQYPDSA-N
MW319.40 g/mol
LogP2.95
Rot. Bonds6

About cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 120674983) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
PubChem CID120674983
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namecis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC(Oc1cccc(C(C)C)c1)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C18H25NO4/c1-11(2)13-5-4-6-16(10-13)23-12(3)17(20)19-15-8-7-14(9-15)18(21)22/h4-6,10-12,14-15H,7-9H2,1-3H3,(H,19,20)(H,21,22)/t12?,14-,15+/m0/s1
InChIKeyLOZYLTYCTCNZFU-JQXSQYPDSA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(3-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 66032691
cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678358
cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676520
N-piperidin-3-yl-2-(3-propan-2-ylphenoxy)propanamide;hydrochloride
CID 119425040
cis-(1S,3R)-3-[[(2S)-2-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120690493
cis-(1R,3S)-3-[2-(2-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 106320893
N-(2-methylpiperidin-4-yl)-2-phenyl-2-(3-propan-2-ylphenoxy)acetamide
CID 120601037
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-(3-propan-2-ylphenoxy)propanamide
CID 56569537
4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229245
cis-(1S,3R)-3-[2-(3-chlorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120675394
(2S)-2-(3-chlorophenoxy)-N-cyclopropylpropanamide
CID 7722254
N-(4-aminocyclohexyl)-2-phenyl-2-(3-propan-2-ylphenoxy)acetamide
CID 119475379

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid (CID 120674983) is cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid is CC(Oc1cccc(C(C)C)c1)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is LOZYLTYCTCNZFU-JQXSQYPDSA-N. The full InChI is InChI=1S/C18H25NO4/c1-11(2)13-5-4-6-16(10-13)23-12(3)17(20)19-15-8-7-14(9-15)18(21)22/h4-6,10-12,14-15H,7-9H2,1-3H3,(H,19,20)(H,21,22)/t12?,14-,15+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120674983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).