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

C12H19NO5 — CID 106320773

IUPACcis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid
SMILESCCOC(=O)CCC(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H19NO5/c1-2-18-11(15)6-5-10(14)13-9-4-3-8(7-9)12(16)17/h8-9H,2-7H2,1H3,(H,13,14)(H,16,17)/t8-,9+/m1/s1
InChIKeyHGAQDZINAJUTCR-BDAKNGLRSA-N
MW257.29 g/mol
LogP0.70
Rot. Bonds6

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

cis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 106320773) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID106320773
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namecis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid
SMILESCCOC(=O)CCC(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H19NO5/c1-2-18-11(15)6-5-10(14)13-9-4-3-8(7-9)12(16)17/h8-9H,2-7H2,1H3,(H,13,14)(H,16,17)/t8-,9+/m1/s1
InChIKeyHGAQDZINAJUTCR-BDAKNGLRSA-N
XLogP0.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate
CID 60728078
cis-(1S,3R)-3-(3-ethoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 120675923
3-(hexanoylamino)cyclopentane-1-carboxylic acid
CID 66030150
cis-(1R,3S)-3-(hexanoylamino)cyclopentane-1-carboxylic acid
CID 106320393
cis-(1R,3S)-3-(3-propoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 106321388
3-(4-methylpentanoylamino)cyclopentane-1-carboxylic acid
CID 66030515
3-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 66033021
cis-(1R,3S)-3-(5-aminopentanoylamino)cyclopentane-1-carboxylic acid
CID 106322808
cis-(1R,3S)-3-(3-propan-2-yloxypropanoylamino)cyclopentane-1-carboxylic acid
CID 120678543
cis-(1R,3S)-3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319555
ethyl 4-[(1-cyclopropylpiperidin-4-yl)amino]-4-oxobutanoate
CID 60730732
cis-(1R,3S)-3-[(6-amino-4,4-dimethylhexanoyl)amino]cyclopentane-1-carboxylic acid
CID 106322969

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid (CID 106320773) is cis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid is CCOC(=O)CCC(=O)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is HGAQDZINAJUTCR-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19NO5/c1-2-18-11(15)6-5-10(14)13-9-4-3-8(7-9)12(16)17/h8-9H,2-7H2,1H3,(H,13,14)(H,16,17)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106320773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).