trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C18H29N3O3 — CID 124762908

IUPACtrans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCCn1cc([C@H](C)NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)c(C)n1
InChIInChI=1S/C18H29N3O3/c1-7-21-10-13(12(3)20-21)11(2)19-15(22)14-8-9-18(6,16(23)24)17(14,4)5/h10-11,14H,7-9H2,1-6H3,(H,19,22)(H,23,24)/t11-,14-,18+/m0/s1
InChIKeyIOBGBKQWTLEPRL-KQYVJACZSA-N
MW335.45 g/mol
LogP2.92
Rot. Bonds5

About trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 124762908) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID124762908
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametrans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCCn1cc([C@H](C)NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)c(C)n1
InChIInChI=1S/C18H29N3O3/c1-7-21-10-13(12(3)20-21)11(2)19-15(22)14-8-9-18(6,16(23)24)17(14,4)5/h10-11,14H,7-9H2,1-6H3,(H,19,22)(H,23,24)/t11-,14-,18+/m0/s1
InChIKeyIOBGBKQWTLEPRL-KQYVJACZSA-N
XLogP2.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 124762908) is trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CCn1cc([C@H](C)NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)c(C)n1.
What is the InChIKey of trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is IOBGBKQWTLEPRL-KQYVJACZSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-7-21-10-13(12(3)20-21)11(2)19-15(22)14-8-9-18(6,16(23)24)17(14,4)5/h10-11,14H,7-9H2,1-6H3,(H,19,22)(H,23,24)/t11-,14-,18+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 335.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 124762908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).