ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate

C21H33N3O4 — CID 69194526

IUPACditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate
SMILESCc1ncccc1NC[C@@]1(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H33N3O4/c1-15-16(9-8-11-22-15)23-13-21(17(25)27-19(2,3)4)10-12-24(14-21)18(26)28-20(5,6)7/h8-9,11,23H,10,12-14H2,1-7H3/t21-/m0/s1
InChIKeyJGSQYCUXOOONGE-NRFANRHFSA-N
MW391.51 g/mol
LogP3.77
Rot. Bonds4

About ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate

ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate (PubChem CID 69194526) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate
PubChem CID69194526
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nameditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate
SMILESCc1ncccc1NC[C@@]1(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H33N3O4/c1-15-16(9-8-11-22-15)23-13-21(17(25)27-19(2,3)4)10-12-24(14-21)18(26)28-20(5,6)7/h8-9,11,23H,10,12-14H2,1-7H3/t21-/m0/s1
InChIKeyJGSQYCUXOOONGE-NRFANRHFSA-N
XLogP3.77
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate with MolForge

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719560
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
tert-butyl 2-[[(2-methyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 106634097
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
CID 103719533
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 103719545
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine
CID 156848103
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl 3-amino-3-(pyridin-2-ylmethyl)pyrrolidine-1-carboxylate
CID 83694152
tert-butyl 4-(2-aminoethyl)-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 68895447
tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate
CID 22236948

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate (CID 69194526) is ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate is Cc1ncccc1NC[C@@]1(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate?
The InChIKey is JGSQYCUXOOONGE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-15-16(9-8-11-22-15)23-13-21(17(25)27-19(2,3)4)10-12-24(14-21)18(26)28-20(5,6)7/h8-9,11,23H,10,12-14H2,1-7H3/t21-/m0/s1.
What are the key properties of ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate?
ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 391.51 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 69194526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).