tert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate

C12H24N2O3 — CID 177292940

IUPACtert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate
SMILESCN[C@@]1(COC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N2O3/c1-11(2,3)17-10(15)14-7-6-12(8-14,13-4)9-16-5/h13H,6-9H2,1-5H3/t12-/m0/s1
InChIKeyRFUWUEGMTFRHCS-LBPRGKRZSA-N
MW244.33 g/mol
LogP1.23
Rot. Bonds3

About tert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate (PubChem CID 177292940) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate
PubChem CID177292940
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nametert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate
SMILESCN[C@@]1(COC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N2O3/c1-11(2,3)17-10(15)14-7-6-12(8-14,13-4)9-16-5/h13H,6-9H2,1-5H3/t12-/m0/s1
InChIKeyRFUWUEGMTFRHCS-LBPRGKRZSA-N
XLogP1.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-tert-butyl (3R,4S)-3-amino-4-methoxypyrrolidine-1-carboxylate
CID 11820622
rac-tert-butyl N-[(3R,4S)-4-methoxypyrrolidin-3-yl]carbamate
CID 15069970
rac-tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]carbamate
CID 15069971
rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate
CID 16227912
tert-Butyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 24730317
tert-butyl N-methyl-N-(3-methylpyrrolidin-3-yl)carbamate
CID 67155280
tert-butyl N-(3-(aminomethyl)oxolan-3-yl)carbamate
CID 71744122
Tert-butyl 9-oxa-2,6-diazaspiro(4.5)decane-2-carboxylate
CID 82386804
Tert-butyl 9-oxa-2,6-diazaspiro(4.5)decane-6-carboxylate
CID 82386805
tert-butyl (4R)-4-(2-aminoethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 165603866
Tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
CID 77452832
Tert-butyl 2-oxa-6,9-diazaspiro[4.5]decane-9-carboxylate
CID 126970461

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate (CID 177292940) is tert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate is CN[C@@]1(COC)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate?
The InChIKey is RFUWUEGMTFRHCS-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-11(2,3)17-10(15)14-7-6-12(8-14,13-4)9-16-5/h13H,6-9H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(methoxymethyl)-3-(methylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177292940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).