tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate

C11H22N2O3 — CID 27281446

IUPACtert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
SMILESCCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N
InChIInChI=1S/C11H22N2O3/c1-5-15-9-7-13(6-8(9)12)10(14)16-11(2,3)4/h8-9H,5-7,12H2,1-4H3/t8-,9-/m0/s1
InChIKeyFHDMKFDRCCQJTA-IUCAKERBSA-N
MW230.31 g/mol
LogP0.97
Rot. Bonds2

About tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate (PubChem CID 27281446) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
PubChem CID27281446
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Nametert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
SMILESCCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N
InChIInChI=1S/C11H22N2O3/c1-5-15-9-7-13(6-8(9)12)10(14)16-11(2,3)4/h8-9H,5-7,12H2,1-4H3/t8-,9-/m0/s1
InChIKeyFHDMKFDRCCQJTA-IUCAKERBSA-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

tert-butyl (3R,4S)-4-amino-3-ethoxypiperidine-1-carboxylate
CID 86648467
tert-butyl 3-amino-4-ethoxypiperidine-1-carboxylate
CID 75355534
tert-butyl 3-amino-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 171756063
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 145269382
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3S,4R)-3-amino-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155675762
tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57257295
tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate
CID 130934068
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 163359559

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate (CID 27281446) is tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate is CCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N.
What is the InChIKey of tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate?
The InChIKey is FHDMKFDRCCQJTA-IUCAKERBSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-5-15-9-7-13(6-8(9)12)10(14)16-11(2,3)4/h8-9H,5-7,12H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-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 (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 27281446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).