tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate

C13H22N2O4 — CID 15382350

IUPACtert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate
SMILESC=CC(=O)NC(O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-5-10(16)14-11(17)9-7-6-8-15(9)12(18)19-13(2,3)4/h5,9,11,17H,1,6-8H2,2-4H3,(H,14,16)/t9-,11?/m0/s1
InChIKeyLUIQWXVRWVGDRD-FTNKSUMCSA-N
MW270.33 g/mol
LogP1.01
Rot. Bonds3

About tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 15382350) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID15382350
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nametert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate
SMILESC=CC(=O)NC(O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-5-10(16)14-11(17)9-7-6-8-15(9)12(18)19-13(2,3)4/h5,9,11,17H,1,6-8H2,2-4H3,(H,14,16)/t9-,11?/m0/s1
InChIKeyLUIQWXVRWVGDRD-FTNKSUMCSA-N
XLogP1.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 162411056
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
tert-butyl 2-(2-amino-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83487205
tert-butyl 2-[1-(prop-2-enoylamino)cyclopropyl]pyrrolidine-1-carboxylate
CID 146102177
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940
tert-butyl 2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidine-1-carboxylate
CID 57022513
tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate
CID 166676900
(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 86339939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate (CID 15382350) is tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate is C=CC(=O)NC(O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LUIQWXVRWVGDRD-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-10(16)14-11(17)9-7-6-8-15(9)12(18)19-13(2,3)4/h5,9,11,17H,1,6-8H2,2-4H3,(H,14,16)/t9-,11?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15382350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).