cis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid

C12H18F3NO3 — CID 114092497

IUPACcis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1C[C@H](C(=O)N(C)CCC(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H18F3NO3/c1-7-5-8(9(6-7)11(18)19)10(17)16(2)4-3-12(13,14)15/h7-9H,3-6H2,1-2H3,(H,18,19)/t7?,8-,9+/m0/s1
InChIKeyBTZAYCCJEQZDNK-SXNZSPLWSA-N
MW281.27 g/mol
LogP2.14
Rot. Bonds4

About cis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid

cis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114092497) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is cis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114092497
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Namecis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1C[C@H](C(=O)N(C)CCC(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H18F3NO3/c1-7-5-8(9(6-7)11(18)19)10(17)16(2)4-3-12(13,14)15/h7-9H,3-6H2,1-2H3,(H,18,19)/t7?,8-,9+/m0/s1
InChIKeyBTZAYCCJEQZDNK-SXNZSPLWSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid (CID 114092497) is cis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid is CC1C[C@H](C(=O)N(C)CCC(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is BTZAYCCJEQZDNK-SXNZSPLWSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-7-5-8(9(6-7)11(18)19)10(17)16(2)4-3-12(13,14)15/h7-9H,3-6H2,1-2H3,(H,18,19)/t7?,8-,9+/m0/s1.
What are the key properties of cis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-methyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114092497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).