methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate

C18H27N3O3 — CID 99846460

IUPACmethyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C18H27N3O3/c1-10-14(11(2)21(3)20-10)7-8-15(22)19-17-13-6-5-12(9-13)16(17)18(23)24-4/h12-13,16-17H,5-9H2,1-4H3,(H,19,22)/t12-,13-,16+,17-/m0/s1
InChIKeyAHEFIPFOLKKMTC-CLROSIBMSA-N
MW333.43 g/mol
LogP1.67
Rot. Bonds5

About methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 99846460) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID99846460
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namemethyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C18H27N3O3/c1-10-14(11(2)21(3)20-10)7-8-15(22)19-17-13-6-5-12(9-13)16(17)18(23)24-4/h12-13,16-17H,5-9H2,1-4H3,(H,19,22)/t12-,13-,16+,17-/m0/s1
InChIKeyAHEFIPFOLKKMTC-CLROSIBMSA-N
XLogP1.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 133113348
methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98176748
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51290020
N-[(3R,4S)-4-cyclopropyl-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;hydrochloride
CID 154898039
N-[2-(aminomethyl)cyclopentyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 119603106
N-[(3S,4R)-3-hydroxyoxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 91785336
N-(3-ethylsulfanylcyclohexyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 71979348
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24611970
N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 119620409
N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 91767404
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96577638
N-[(2R)-2-hydroxypropyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 83031321

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 99846460) is methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)CCc1c(C)nn(C)c1C.
What is the InChIKey of methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AHEFIPFOLKKMTC-CLROSIBMSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-10-14(11(2)21(3)20-10)7-8-15(22)19-17-13-6-5-12(9-13)16(17)18(23)24-4/h12-13,16-17H,5-9H2,1-4H3,(H,19,22)/t12-,13-,16+,17-/m0/s1.
What are the key properties of methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 99846460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).