tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate

C11H22N2O3 — CID 77452832

IUPACtert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCOC1CC(CN)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H22N2O3/c1-11(2,3)16-10(14)13-7-9(15-4)5-8(13)6-12/h8-9H,5-7,12H2,1-4H3
InChIKeyWEDVNHOTDTUUJA-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.97
Rot. Bonds2

About tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate

tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 77452832) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
PubChem CID77452832
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Nametert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCOC1CC(CN)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H22N2O3/c1-11(2,3)16-10(14)13-7-9(15-4)5-8(13)6-12/h8-9H,5-7,12H2,1-4H3
InChIKeyWEDVNHOTDTUUJA-UHFFFAOYSA-N
XLogP0.97
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 146155270
tert-butyl (2R,4S)-4-amino-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 131124333
tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59363697
tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 70229386
tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 158699329
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867
tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 124652560
tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 70229456
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 174342667
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate
CID 67033711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate (CID 77452832) is tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate is COC1CC(CN)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is WEDVNHOTDTUUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-11(2,3)16-10(14)13-7-9(15-4)5-8(13)6-12/h8-9H,5-7,12H2,1-4H3.
What are the key properties of tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate?
tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 230.31 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 77452832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).