acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate

C11H22N2O5 — CID 138393610

IUPACacetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)O.CC(C)(C)OC(=O)N1C[C@H](N)[C@@H](O)C1
InChIInChI=1S/C9H18N2O3.C2H4O2/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11;1-2(3)4/h6-7,12H,4-5,10H2,1-3H3;1H3,(H,3,4)/t6-,7-;/m0./s1
InChIKeyMFNNFCQSEJLMED-LEUCUCNGSA-N
MW262.31 g/mol
LogP0.02
Rot. Bonds

About acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate

acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 138393610) has the molecular formula C11H22N2O5 and a molecular weight of 262.31 g/mol. Its IUPAC name is acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameacetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
PubChem CID138393610
Molecular FormulaC11H22N2O5
Molecular Weight262.31 g/mol
Exact Mass262.15
IUPAC Nameacetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)O.CC(C)(C)OC(=O)N1C[C@H](N)[C@@H](O)C1
InChIInChI=1S/C9H18N2O3.C2H4O2/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11;1-2(3)4/h6-7,12H,4-5,10H2,1-3H3;1H3,(H,3,4)/t6-,7-;/m0./s1
InChIKeyMFNNFCQSEJLMED-LEUCUCNGSA-N
XLogP0.02
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 157460491
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3R)-3-hydroxy-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 130204392
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 59842031
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 163359559
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
tert-butyl (1R,6S)-5-amino-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 163202473
tert-butyl (3S,4R)-3-amino-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155675762
tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57257295

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate (CID 138393610) is acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate is CC(=O)O.CC(C)(C)OC(=O)N1C[C@H](N)[C@@H](O)C1.
What is the InChIKey of acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is MFNNFCQSEJLMED-LEUCUCNGSA-N. The full InChI is InChI=1S/C9H18N2O3.C2H4O2/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11;1-2(3)4/h6-7,12H,4-5,10H2,1-3H3;1H3,(H,3,4)/t6-,7-;/m0./s1.
What are the key properties of acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate?
acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 0.02, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 138393610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).