tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate

C13H24N2O4 — CID 178181198

IUPACtert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate
SMILESCCC(O)[C@@H]1CC(=NOC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-6-11(16)10-7-9(14-18-5)8-15(10)12(17)19-13(2,3)4/h10-11,16H,6-8H2,1-5H3/t10-,11?/m0/s1
InChIKeyYNNRUDQYOBQRCT-VUWPPUDQSA-N
MW272.34 g/mol
LogP1.77
Rot. Bonds3

About tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate

tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate (PubChem CID 178181198) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate
PubChem CID178181198
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate
SMILESCCC(O)[C@@H]1CC(=NOC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-6-11(16)10-7-9(14-18-5)8-15(10)12(17)19-13(2,3)4/h10-11,16H,6-8H2,1-5H3/t10-,11?/m0/s1
InChIKeyYNNRUDQYOBQRCT-VUWPPUDQSA-N
XLogP1.77
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethylethanamine;(2S)-4-methoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158370583
(2S)-4-ethoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 58714540
4-methoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 178063753
tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
CID 146518510
(2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid
CID 129388195
tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169016219
tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate
CID 142196003
tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130429483
1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid
CID 137497753
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154049908
(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 131725417

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate (CID 178181198) is tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate is CCC(O)[C@@H]1CC(=NOC)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate?
The InChIKey is YNNRUDQYOBQRCT-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-6-11(16)10-7-9(14-18-5)8-15(10)12(17)19-13(2,3)4/h10-11,16H,6-8H2,1-5H3/t10-,11?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate is sourced from PubChem (CID 178181198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).