cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C12H18N2O5 — CID 93379447

IUPACcis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C(=O)O)CC1
InChIInChI=1S/C12H18N2O5/c1-19-10(15)7-13-2-4-14(5-3-13)11(16)8-6-9(8)12(17)18/h8-9H,2-7H2,1H3,(H,17,18)/t8-,9+/m1/s1
InChIKeySJOWBZGAJTYYSU-BDAKNGLRSA-N
MW270.28 g/mol
LogP-0.98
Rot. Bonds4

About cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 93379447) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID93379447
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Namecis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C(=O)O)CC1
InChIInChI=1S/C12H18N2O5/c1-19-10(15)7-13-2-4-14(5-3-13)11(16)8-6-9(8)12(17)18/h8-9H,2-7H2,1H3,(H,17,18)/t8-,9+/m1/s1
InChIKeySJOWBZGAJTYYSU-BDAKNGLRSA-N
XLogP-0.98
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 93379447) is cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is COC(=O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C(=O)O)CC1.
What is the InChIKey of cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is SJOWBZGAJTYYSU-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-19-10(15)7-13-2-4-14(5-3-13)11(16)8-6-9(8)12(17)18/h8-9H,2-7H2,1H3,(H,17,18)/t8-,9+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of -0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93379447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).