(3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine

C12H25NO — CID 70223348

IUPAC(3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine
SMILESCC[C@](C)(CCC[C@H]1CCNC1)OC
InChIInChI=1S/C12H25NO/c1-4-12(2,14-3)8-5-6-11-7-9-13-10-11/h11,13H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyHEANPVMGIZPYJR-NWDGAFQWSA-N
MW199.34 g/mol
LogP2.58
Rot. Bonds6

About (3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine

(3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine (PubChem CID 70223348) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine
PubChem CID70223348
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine
SMILESCC[C@](C)(CCC[C@H]1CCNC1)OC
InChIInChI=1S/C12H25NO/c1-4-12(2,14-3)8-5-6-11-7-9-13-10-11/h11,13H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyHEANPVMGIZPYJR-NWDGAFQWSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine?
The IUPAC name of (3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine (CID 70223348) is (3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine is CC[C@](C)(CCC[C@H]1CCNC1)OC.
What is the InChIKey of (3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine?
The InChIKey is HEANPVMGIZPYJR-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H25NO/c1-4-12(2,14-3)8-5-6-11-7-9-13-10-11/h11,13H,4-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine?
(3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine has a molecular weight of 199.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4R)-4-methoxy-4-methylhexyl]pyrrolidine is sourced from PubChem (CID 70223348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).