tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate

C21H32N2O2 — CID 178086994

IUPACtert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@H]1[C@@H]1C[C@H]1c1cccnc1
InChIInChI=1S/C21H32N2O2/c1-14(2)19(20(24)25-21(3,4)5)23-11-7-9-18(23)17-12-16(17)15-8-6-10-22-13-15/h6,8,10,13-14,16-19H,7,9,11-12H2,1-5H3/t16-,17+,18-,19-/m0/s1
InChIKeyBOLBJCJNCKBEKH-RDGPPVDQSA-N
MW344.50 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate

tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate (PubChem CID 178086994) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate
PubChem CID178086994
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Nametert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@H]1[C@@H]1C[C@H]1c1cccnc1
InChIInChI=1S/C21H32N2O2/c1-14(2)19(20(24)25-21(3,4)5)23-11-7-9-18(23)17-12-16(17)15-8-6-10-22-13-15/h6,8,10,13-14,16-19H,7,9,11-12H2,1-5H3/t16-,17+,18-,19-/m0/s1
InChIKeyBOLBJCJNCKBEKH-RDGPPVDQSA-N
XLogP4.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate with MolForge

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Related Compounds

tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10107410
tert-butyl N-(2-pyridin-3-ylcyclopropyl)carbamate
CID 78057434
carbamic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174664088
tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate
CID 145050678
2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 138734026
[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[(1R,2S)-2-pyridin-3-ylcyclopropyl]methanone
CID 95290618
3-(1-methylpyrrolidin-2-yl)pyridine;oxalic acid
CID 159143425
carbonic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 175253696
3-[(2R)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]pyridine
CID 101170650
4-hydroxy-1-(2-pyridin-3-ylpyrrolidin-1-yl)pentan-1-one
CID 14233094
(1S,5R,6R)-8-methyl-6-pyridin-3-yl-8-azabicyclo[3.2.1]octane
CID 10774486
6-amino-4,4-dimethyl-1-(2-pyridin-3-ylpyrrolidin-1-yl)hexan-1-one
CID 65290350

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate (CID 178086994) is tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate is CC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@H]1[C@@H]1C[C@H]1c1cccnc1.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate?
The InChIKey is BOLBJCJNCKBEKH-RDGPPVDQSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-14(2)19(20(24)25-21(3,4)5)23-11-7-9-18(23)17-12-16(17)15-8-6-10-22-13-15/h6,8,10,13-14,16-19H,7,9,11-12H2,1-5H3/t16-,17+,18-,19-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate?
tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate has a molecular weight of 344.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[(2S)-2-[(1R,2R)-2-pyridin-3-ylcyclopropyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 178086994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).