tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene

C23H34N2O3 — CID 142804679

IUPACtert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene
SMILESCOCNC[C@@H]1CCCN1C(=O)OC(C)(C)C.Cc1ccc2ccccc2c1
InChIInChI=1S/C12H24N2O3.C11H10/c1-12(2,3)17-11(15)14-7-5-6-10(14)8-13-9-16-4;1-9-6-7-10-4-2-3-5-11(10)8-9/h10,13H,5-9H2,1-4H3;2-8H,1H3/t10-;/m0./s1
InChIKeyYOIICWFZWJHCIF-PPHPATTJSA-N
MW386.54 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene

tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene (PubChem CID 142804679) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene
PubChem CID142804679
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Nametert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene
SMILESCOCNC[C@@H]1CCCN1C(=O)OC(C)(C)C.Cc1ccc2ccccc2c1
InChIInChI=1S/C12H24N2O3.C11H10/c1-12(2,3)17-11(15)14-7-5-6-10(14)8-13-9-16-4;1-9-6-7-10-4-2-3-5-11(10)8-9/h10,13H,5-9H2,1-4H3;2-8H,1H3/t10-;/m0./s1
InChIKeyYOIICWFZWJHCIF-PPHPATTJSA-N
XLogP4.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[(2-methyl-3-phenylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylate
CID 68682190
tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 90830780
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638013
tert-butyl (2R)-2-[[(2-oxo-2-thiophen-2-ylethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97172768
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate
CID 86593668
tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724047
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl 2-[[(4-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71634391
tert-butyl (2R)-2-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 97056784

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene?
The IUPAC name of tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene (CID 142804679) is tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene.
What is the SMILES notation for tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene?
The canonical SMILES for tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene is COCNC[C@@H]1CCCN1C(=O)OC(C)(C)C.Cc1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene?
The InChIKey is YOIICWFZWJHCIF-PPHPATTJSA-N. The full InChI is InChI=1S/C12H24N2O3.C11H10/c1-12(2,3)17-11(15)14-7-5-6-10(14)8-13-9-16-4;1-9-6-7-10-4-2-3-5-11(10)8-9/h10,13H,5-9H2,1-4H3;2-8H,1H3/t10-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene?
tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene has a molecular weight of 386.54 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene is sourced from PubChem (CID 142804679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).