tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate

C21H33N3O3 — CID 98848572

IUPACtert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate
SMILESCOc1ncccc1CN[C@@H]1CCC[C@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(25)24-13-7-11-18(24)16-9-5-10-17(16)23-14-15-8-6-12-22-19(15)26-4/h6,8,12,16-18,23H,5,7,9-11,13-14H2,1-4H3/t16-,17-,18+/m1/s1
InChIKeyYFHBLQOIBFUTTA-KURKYZTESA-N
MW375.51 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate (PubChem CID 98848572) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate
PubChem CID98848572
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate
SMILESCOc1ncccc1CN[C@@H]1CCC[C@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(25)24-13-7-11-18(24)16-9-5-10-17(16)23-14-15-8-6-12-22-19(15)26-4/h6,8,12,16-18,23H,5,7,9-11,13-14H2,1-4H3/t16-,17-,18+/m1/s1
InChIKeyYFHBLQOIBFUTTA-KURKYZTESA-N
XLogP3.75
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 106637826
tert-butyl 2-[2-(1,3-thiazol-2-ylmethylamino)cyclopentyl]piperidine-1-carboxylate
CID 113248728
tert-butyl 2-[2-(ethylamino)cyclopentyl]piperidine-1-carboxylate
CID 79537863
tert-butyl 2-[2-(ethylamino)cyclohexyl]piperidine-1-carboxylate
CID 103724492
tert-butyl 2-[2-(2-aminoethylamino)cyclohexyl]piperidine-1-carboxylate
CID 103724497
tert-butyl 4-[[[2-(2-methoxy-3-pyridinyl)acetyl]amino]methyl]piperidine-1-carboxylate
CID 139805161
tert-butyl 2-[2-(2-methylprop-2-enylamino)cyclohexyl]pyrrolidine-1-carboxylate
CID 104940083
tert-butyl 2-[2-(propylamino)cyclohexyl]piperidine-1-carboxylate
CID 103724491
tert-butyl N-[3-[(2-methoxy-3-pyridinyl)methylamino]cyclobutyl]carbamate
CID 103759532
1-[4-[(2-methoxy-3-pyridinyl)methylamino]piperidin-1-yl]ethanone
CID 60762093
tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate
CID 113341796
N-[(2-methoxy-3-pyridinyl)methyl]-2,6-dimethylcyclohexan-1-amine
CID 60859005

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate (CID 98848572) is tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate is COc1ncccc1CN[C@@H]1CCC[C@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate?
The InChIKey is YFHBLQOIBFUTTA-KURKYZTESA-N. The full InChI is InChI=1S/C21H33N3O3/c1-21(2,3)27-20(25)24-13-7-11-18(24)16-9-5-10-17(16)23-14-15-8-6-12-22-19(15)26-4/h6,8,12,16-18,23H,5,7,9-11,13-14H2,1-4H3/t16-,17-,18+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,2R)-2-[(2-methoxy-3-pyridinyl)methylamino]cyclopentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 98848572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).