(2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine

C16H31NO — CID 141395910

IUPAC(2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine
SMILESCOC1CCC([C@@H]2CCN(C(C)(C)C)[C@H]2C)CC1
InChIInChI=1S/C16H31NO/c1-12-15(10-11-17(12)16(2,3)4)13-6-8-14(18-5)9-7-13/h12-15H,6-11H2,1-5H3/t12-,13?,14?,15+/m0/s1
InChIKeyNDEYKAKXKFLECB-VXGQWTEUSA-N
MW253.43 g/mol
LogP3.70
Rot. Bonds2

About (2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine

(2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine (PubChem CID 141395910) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is (2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine.

Molecular Properties

Compound Name(2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine
PubChem CID141395910
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name(2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine
SMILESCOC1CCC([C@@H]2CCN(C(C)(C)C)[C@H]2C)CC1
InChIInChI=1S/C16H31NO/c1-12-15(10-11-17(12)16(2,3)4)13-6-8-14(18-5)9-7-13/h12-15H,6-11H2,1-5H3/t12-,13?,14?,15+/m0/s1
InChIKeyNDEYKAKXKFLECB-VXGQWTEUSA-N
XLogP3.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine?
The IUPAC name of (2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine (CID 141395910) is (2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine.
What is the SMILES notation for (2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine?
The canonical SMILES for (2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine is COC1CCC([C@@H]2CCN(C(C)(C)C)[C@H]2C)CC1.
What is the InChIKey of (2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine?
The InChIKey is NDEYKAKXKFLECB-VXGQWTEUSA-N. The full InChI is InChI=1S/C16H31NO/c1-12-15(10-11-17(12)16(2,3)4)13-6-8-14(18-5)9-7-13/h12-15H,6-11H2,1-5H3/t12-,13?,14?,15+/m0/s1.
What are the key properties of (2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine?
(2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine has a molecular weight of 253.43 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-tert-butyl-3-(4-methoxycyclohexyl)-2-methylpyrrolidine is sourced from PubChem (CID 141395910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).