(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid

C13H22N2O5 — CID 67286151

IUPAC(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid
SMILESC=CCO[C@H]1CN(C(=O)O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-5-6-19-10-8-15(12(17)18)7-9(10)14-11(16)20-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,14,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyUWXYAPYLJRLHID-UWVGGRQHSA-N
MW286.33 g/mol
LogP1.44
Rot. Bonds4

About (3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid

(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid (PubChem CID 67286151) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid
PubChem CID67286151
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid
SMILESC=CCO[C@H]1CN(C(=O)O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-5-6-19-10-8-15(12(17)18)7-9(10)14-11(16)20-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,14,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyUWXYAPYLJRLHID-UWVGGRQHSA-N
XLogP1.44
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propan-2-yloxypyrrolidine-1-carboxylic acid
CID 175605638
(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 68804723
(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 175542895
(3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
CID 66707713
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxiran-2-ylmethoxy)piperidine-1-carboxylic acid
CID 87497220
tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 57019319
(3R,4S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 91362762
4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67130134
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid
CID 21251921
3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 139434729
tert-butyl N-[2-(hex-5-en-2-ylamino)cycloheptyl]carbamate
CID 107244173
tert-butyl N-[2-(but-3-enylamino)cyclohexyl]carbamate
CID 68975767

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid (CID 67286151) is (3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid is C=CCO[C@H]1CN(C(=O)O)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of (3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid?
The InChIKey is UWXYAPYLJRLHID-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-5-6-19-10-8-15(12(17)18)7-9(10)14-11(16)20-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,14,16)(H,17,18)/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid?
(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67286151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).