(2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid

C13H24N2O3 — CID 165455041

IUPAC(2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCC(C)N1CCN(C[C@@H]2CC[C@H](C(=O)O)O2)CC1
InChIInChI=1S/C13H24N2O3/c1-10(2)15-7-5-14(6-8-15)9-11-3-4-12(18-11)13(16)17/h10-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyORRNXHSSLCIRDW-NWDGAFQWSA-N
MW256.35 g/mol
LogP0.64
Rot. Bonds4

About (2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid (PubChem CID 165455041) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
PubChem CID165455041
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCC(C)N1CCN(C[C@@H]2CC[C@H](C(=O)O)O2)CC1
InChIInChI=1S/C13H24N2O3/c1-10(2)15-7-5-14(6-8-15)9-11-3-4-12(18-11)13(16)17/h10-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyORRNXHSSLCIRDW-NWDGAFQWSA-N
XLogP0.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid (CID 165455041) is (2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid is CC(C)N1CCN(C[C@@H]2CC[C@H](C(=O)O)O2)CC1.
What is the InChIKey of (2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid?
The InChIKey is ORRNXHSSLCIRDW-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(2)15-7-5-14(6-8-15)9-11-3-4-12(18-11)13(16)17/h10-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 165455041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).