4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C16H29N3O3 — CID 143486126

IUPAC4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OC[C@@H]2C[C@H](N3CCNCC3)CN2)CC1
InChIInChI=1S/C16H29N3O3/c20-16(21)12-1-3-15(4-2-12)22-11-13-9-14(10-18-13)19-7-5-17-6-8-19/h12-15,17-18H,1-11H2,(H,20,21)/t12?,13-,14-,15?/m0/s1
InChIKeyLXFKEBKJFQHXIH-GQKFXUNGSA-N
MW311.43 g/mol
LogP0.28
Rot. Bonds5

About 4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 143486126) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID143486126
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OC[C@@H]2C[C@H](N3CCNCC3)CN2)CC1
InChIInChI=1S/C16H29N3O3/c20-16(21)12-1-3-15(4-2-12)22-11-13-9-14(10-18-13)19-7-5-17-6-8-19/h12-15,17-18H,1-11H2,(H,20,21)/t12?,13-,14-,15?/m0/s1
InChIKeyLXFKEBKJFQHXIH-GQKFXUNGSA-N
XLogP0.28
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 143486126) is 4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OC[C@@H]2C[C@H](N3CCNCC3)CN2)CC1.
What is the InChIKey of 4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is LXFKEBKJFQHXIH-GQKFXUNGSA-N. The full InChI is InChI=1S/C16H29N3O3/c20-16(21)12-1-3-15(4-2-12)22-11-13-9-14(10-18-13)19-7-5-17-6-8-19/h12-15,17-18H,1-11H2,(H,20,21)/t12?,13-,14-,15?/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 311.43 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 143486126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).