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

C19H27NO4 — CID 120676520

IUPACcis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC(Oc1cccc(C(C)(C)C)c1)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C19H27NO4/c1-12(17(21)20-15-9-8-13(10-15)18(22)23)24-16-7-5-6-14(11-16)19(2,3)4/h5-7,11-13,15H,8-10H2,1-4H3,(H,20,21)(H,22,23)/t12?,13-,15+/m0/s1
InChIKeyCYDUOZNSJHNXQY-RGPPAHDHSA-N
MW333.43 g/mol
LogP3.12
Rot. Bonds5

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

cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 120676520) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
PubChem CID120676520
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namecis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC(Oc1cccc(C(C)(C)C)c1)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C19H27NO4/c1-12(17(21)20-15-9-8-13(10-15)18(22)23)24-16-7-5-6-14(11-16)19(2,3)4/h5-7,11-13,15H,8-10H2,1-4H3,(H,20,21)(H,22,23)/t12?,13-,15+/m0/s1
InChIKeyCYDUOZNSJHNXQY-RGPPAHDHSA-N
XLogP3.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120674983
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
2-(3-tert-butylphenoxy)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119387262
2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide
CID 47144757
cis-(1R,3S)-3-[2-(2-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 106320893
4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229245
(2S)-2-(3-chlorophenoxy)-N-cyclopropylpropanamide
CID 7722254
(3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119174186
cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120677894
N-[4-[2-(3-tert-butylphenoxy)propanoylamino]phenyl]-2-methylpropanamide
CID 55770987
2-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid
CID 61398270

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid (CID 120676520) is cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid is CC(Oc1cccc(C(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-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is CYDUOZNSJHNXQY-RGPPAHDHSA-N. The full InChI is InChI=1S/C19H27NO4/c1-12(17(21)20-15-9-8-13(10-15)18(22)23)24-16-7-5-6-14(11-16)19(2,3)4/h5-7,11-13,15H,8-10H2,1-4H3,(H,20,21)(H,22,23)/t12?,13-,15+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.12, 5 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-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120676520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).