methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate

C17H24NO4P — CID 167937896

IUPACmethyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](CNc2cccc(P3(=O)CCCC3)c2)O1
InChIInChI=1S/C17H24NO4P/c1-21-17(19)16-8-7-14(22-16)12-18-13-5-4-6-15(11-13)23(20)9-2-3-10-23/h4-6,11,14,16,18H,2-3,7-10,12H2,1H3/t14-,16+/m1/s1
InChIKeyLOWAWAHLSITSEY-ZBFHGGJFSA-N
MW337.36 g/mol
LogP2.60
Rot. Bonds5

About methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate

methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate (PubChem CID 167937896) has the molecular formula C17H24NO4P and a molecular weight of 337.36 g/mol. Its IUPAC name is methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate
PubChem CID167937896
Molecular FormulaC17H24NO4P
Molecular Weight337.36 g/mol
Exact Mass337.14
IUPAC Namemethyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](CNc2cccc(P3(=O)CCCC3)c2)O1
InChIInChI=1S/C17H24NO4P/c1-21-17(19)16-8-7-14(22-16)12-18-13-5-4-6-15(11-13)23(20)9-2-3-10-23/h4-6,11,14,16,18H,2-3,7-10,12H2,1H3/t14-,16+/m1/s1
InChIKeyLOWAWAHLSITSEY-ZBFHGGJFSA-N
XLogP2.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 82833864
methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate
CID 166304082
methyl (2S)-5-(hydroxymethyl)oxolane-2-carboxylate
CID 143037549
ethyl 3-[(5-methyloxolan-2-yl)methylamino]benzoate
CID 82834519
methyl N-[3-(oxolan-2-ylmethylamino)phenyl]carbamate
CID 82835955
methyl 5-[[4-(2-oxopropyl)phenoxy]methyl]oxolane-2-carboxylate
CID 19874542
5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid
CID 107791351
3-[(5-methyloxolan-2-yl)methylamino]-N-propylbenzamide
CID 82833688
5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid
CID 103242770
(2S,5R)-5-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxolane-2-carboxamide
CID 120787434
methyl 2-[3-[(4-aminocyclohexyl)methylamino]phenoxy]acetate
CID 59230168
N-(cyclobutylmethyl)-3-methylaniline
CID 65459852

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate (CID 167937896) is methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate is COC(=O)[C@@H]1CC[C@H](CNc2cccc(P3(=O)CCCC3)c2)O1.
What is the InChIKey of methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate?
The InChIKey is LOWAWAHLSITSEY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H24NO4P/c1-21-17(19)16-8-7-14(22-16)12-18-13-5-4-6-15(11-13)23(20)9-2-3-10-23/h4-6,11,14,16,18H,2-3,7-10,12H2,1H3/t14-,16+/m1/s1.
What are the key properties of methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate?
methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate has a molecular weight of 337.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate is sourced from PubChem (CID 167937896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).