cis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate

C15H19F3N2O3 — CID 98887525

IUPACcis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H]1C(=O)N[C@H](c1ccn(C)c1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-20-7-6-9(8-20)12(15(16,17)18)19-13(21)10-4-3-5-11(10)14(22)23-2/h6-8,10-12H,3-5H2,1-2H3,(H,19,21)/t10-,11+,12+/m0/s1
InChIKeyUQTIONLYRACXQD-QJPTWQEYSA-N
MW332.32 g/mol
LogP2.33
Rot. Bonds4

About cis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate

cis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate (PubChem CID 98887525) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate
PubChem CID98887525
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Namecis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H]1C(=O)N[C@H](c1ccn(C)c1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-20-7-6-9(8-20)12(15(16,17)18)19-13(21)10-4-3-5-11(10)14(22)23-2/h6-8,10-12H,3-5H2,1-2H3,(H,19,21)/t10-,11+,12+/m0/s1
InChIKeyUQTIONLYRACXQD-QJPTWQEYSA-N
XLogP2.33
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate (CID 98887525) is cis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@@H]1C(=O)N[C@H](c1ccn(C)c1)C(F)(F)F.
What is the InChIKey of cis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate?
The InChIKey is UQTIONLYRACXQD-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-20-7-6-9(8-20)12(15(16,17)18)19-13(21)10-4-3-5-11(10)14(22)23-2/h6-8,10-12H,3-5H2,1-2H3,(H,19,21)/t10-,11+,12+/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate?
cis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate has a molecular weight of 332.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]carbamoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 98887525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).