ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate

C15H26N2O5S — CID 124852336

IUPACethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CNC(=O)N2CC[C@H](S(C)(=O)=O)C2)CCCC1
InChIInChI=1S/C15H26N2O5S/c1-3-22-13(18)15(7-4-5-8-15)11-16-14(19)17-9-6-12(10-17)23(2,20)21/h12H,3-11H2,1-2H3,(H,16,19)/t12-/m0/s1
InChIKeyUQFZYUHWTHYRJH-LBPRGKRZSA-N
MW346.45 g/mol
LogP0.94
Rot. Bonds5

About ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate

ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate (PubChem CID 124852336) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate
PubChem CID124852336
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Nameethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CNC(=O)N2CC[C@H](S(C)(=O)=O)C2)CCCC1
InChIInChI=1S/C15H26N2O5S/c1-3-22-13(18)15(7-4-5-8-15)11-16-14(19)17-9-6-12(10-17)23(2,20)21/h12H,3-11H2,1-2H3,(H,16,19)/t12-/m0/s1
InChIKeyUQFZYUHWTHYRJH-LBPRGKRZSA-N
XLogP0.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate (CID 124852336) is ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate is CCOC(=O)C1(CNC(=O)N2CC[C@H](S(C)(=O)=O)C2)CCCC1.
What is the InChIKey of ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate?
The InChIKey is UQFZYUHWTHYRJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-3-22-13(18)15(7-4-5-8-15)11-16-14(19)17-9-6-12(10-17)23(2,20)21/h12H,3-11H2,1-2H3,(H,16,19)/t12-/m0/s1.
What are the key properties of ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate?
ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 124852336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).