tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate

C12H21NO4 — CID 57019319

IUPACtert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C12H21NO4/c1-5-6-16-10-8-13(7-9(10)14)11(15)17-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyCOTKFJQNFPWZRR-UWVGGRQHSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds3

About tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate (PubChem CID 57019319) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate
PubChem CID57019319
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C12H21NO4/c1-5-6-16-10-8-13(7-9(10)14)11(15)17-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyCOTKFJQNFPWZRR-UWVGGRQHSA-N
XLogP1.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-hydroxy-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
CID 57000258
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 59842031
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
tert-butyl 3-formyloxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 130367334
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3R,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 54577421

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate (CID 57019319) is tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate is C=CCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O.
What is the InChIKey of tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate?
The InChIKey is COTKFJQNFPWZRR-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-6-16-10-8-13(7-9(10)14)11(15)17-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.17, 3 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-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 57019319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).