trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate

C15H26N2O3 — CID 6940936

IUPACtrans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate
SMILESC[NH+]1CCN(C(=O)[C@H]2CC[C@@](C)(C(=O)[O-])C2(C)C)CC1
InChIInChI=1S/C15H26N2O3/c1-14(2)11(5-6-15(14,3)13(19)20)12(18)17-9-7-16(4)8-10-17/h11H,5-10H2,1-4H3,(H,19,20)/t11-,15+/m1/s1
InChIKeyYIRVVEBDWNLVHH-ABAIWWIYSA-N
MW282.38 g/mol
LogP-1.46
Rot. Bonds2

About trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate

trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate (PubChem CID 6940936) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate
PubChem CID6940936
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nametrans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate
SMILESC[NH+]1CCN(C(=O)[C@H]2CC[C@@](C)(C(=O)[O-])C2(C)C)CC1
InChIInChI=1S/C15H26N2O3/c1-14(2)11(5-6-15(14,3)13(19)20)12(18)17-9-7-16(4)8-10-17/h11H,5-10H2,1-4H3,(H,19,20)/t11-,15+/m1/s1
InChIKeyYIRVVEBDWNLVHH-ABAIWWIYSA-N
XLogP-1.46
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate?
The IUPAC name of trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate (CID 6940936) is trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate?
The canonical SMILES for trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate is C[NH+]1CCN(C(=O)[C@H]2CC[C@@](C)(C(=O)[O-])C2(C)C)CC1.
What is the InChIKey of trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate?
The InChIKey is YIRVVEBDWNLVHH-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-14(2)11(5-6-15(14,3)13(19)20)12(18)17-9-7-16(4)8-10-17/h11H,5-10H2,1-4H3,(H,19,20)/t11-,15+/m1/s1.
What are the key properties of trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate?
trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate has a molecular weight of 282.38 g/mol, XLogP of -1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 6940936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).