(2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine

C12H25NO — CID 99994737

IUPAC(2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine
SMILESCC(C)CCO[C@@H]1CN[C@@H](C(C)C)C1
InChIInChI=1S/C12H25NO/c1-9(2)5-6-14-11-7-12(10(3)4)13-8-11/h9-13H,5-8H2,1-4H3/t11-,12+/m0/s1
InChIKeyHSHYOSMDXKJTAL-NWDGAFQWSA-N
MW199.34 g/mol
LogP2.44
Rot. Bonds5

About (2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine

(2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine (PubChem CID 99994737) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine
PubChem CID99994737
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine
SMILESCC(C)CCO[C@@H]1CN[C@@H](C(C)C)C1
InChIInChI=1S/C12H25NO/c1-9(2)5-6-14-11-7-12(10(3)4)13-8-11/h9-13H,5-8H2,1-4H3/t11-,12+/m0/s1
InChIKeyHSHYOSMDXKJTAL-NWDGAFQWSA-N
XLogP2.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4S)-4-(2-methoxyethoxy)-2-propan-2-ylpyrrolidine
CID 99994884
(2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine
CID 99994491
2-propan-2-yl-4-propan-2-yloxypyrrolidine
CID 102568611
4-phenylmethoxy-2-propan-2-ylpyrrolidine
CID 23588974
3-(6-methylheptoxy)azetidine
CID 165499663
1-(2-cyclopentyloxyethyl)-2,5-di(propan-2-yl)piperazine
CID 64938773
4,5-dimethyl-2-propan-2-ylpiperidine
CID 59968909
4-chloro-2-propan-2-ylpyrrolidine
CID 57194376
(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine
CID 59459275
(2S,4R)-2-ethyl-4-propoxypyrrolidine
CID 99994381
(2S,4R)-4-(2-methoxyethoxy)-2-methylpyrrolidine
CID 99994836
(2R,4S)-4-ethoxy-2-(2-methylpropyl)pyrrolidine
CID 99994354

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine?
The IUPAC name of (2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine (CID 99994737) is (2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine.
What is the SMILES notation for (2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine?
The canonical SMILES for (2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine is CC(C)CCO[C@@H]1CN[C@@H](C(C)C)C1.
What is the InChIKey of (2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine?
The InChIKey is HSHYOSMDXKJTAL-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H25NO/c1-9(2)5-6-14-11-7-12(10(3)4)13-8-11/h9-13H,5-8H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine?
(2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine has a molecular weight of 199.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(3-methylbutoxy)-2-propan-2-ylpyrrolidine is sourced from PubChem (CID 99994737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).