tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate

C19H29N3O7 — CID 124887686

IUPACtert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate
SMILESCN(C[C@H](O)COc1cccc([N+](=O)[O-])c1)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C19H29N3O7/c1-19(2,3)29-18(25)21-10-16(17(24)11-21)20(4)9-14(23)12-28-15-7-5-6-13(8-15)22(26)27/h5-8,14,16-17,23-24H,9-12H2,1-4H3/t14-,16-,17-/m0/s1
InChIKeyHDDMFRRWJDXSMB-XIRDDKMYSA-N
MW411.46 g/mol
LogP1.25
Rot. Bonds7

About tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 124887686) has the molecular formula C19H29N3O7 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate
PubChem CID124887686
Molecular FormulaC19H29N3O7
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Nametert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate
SMILESCN(C[C@H](O)COc1cccc([N+](=O)[O-])c1)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C19H29N3O7/c1-19(2,3)29-18(25)21-10-16(17(24)11-21)20(4)9-14(23)12-28-15-7-5-6-13(8-15)22(26)27/h5-8,14,16-17,23-24H,9-12H2,1-4H3/t14-,16-,17-/m0/s1
InChIKeyHDDMFRRWJDXSMB-XIRDDKMYSA-N
XLogP1.25
TPSA125.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate Hydrochloride
CID 2770595
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate
CID 74223980
1-(Diethylamino)-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol
CID 511399
CID 2770596
CID 2770596
3-(3-Fluoro-5-nitro-phenoxy)-piperidine-1-carboxylic acid tert-butyl ester
CID 57433447
Di-tert-butyl 2-(3-fluoro-5-nitrophenoxy)propane-1,3-diylbis(methylcarbamate)
CID 57683627
(2R,3S)-tert-butyl 3-(3-fluoro-5-nitrophenoxy)-2-((methylamino)methyl)pyrrolidine-1-carboxylate
CID 57683628
(2R,3S)-tert-butyl 2-((tert-butyldimethylsilyloxy)methyl)-3-(3-fluoro-5-nitrophenoxy)pyrrolidine-1-carboxylate
CID 57683630
(2S,4R)-tert-butyl 4-(3-fluoro-5-nitrophenoxy)-2-((methylamino)methyl)pyrrolidine-1-carboxylate
CID 57683633
(S)-3-(3-fluoro-5-nitro-phenoxy)-piperidine-1-carboxylic acid tert-butyl ester
CID 58732860
(R)-4-(3-fluoro-5-nitro-phenoxy)-(S)-2-hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 58732861
tert-butyl (3R)-3-(3-fluoro-5-nitrophenoxy)pyrrolidine-1-carboxylate
CID 58732862

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate (CID 124887686) is tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate is CN(C[C@H](O)COc1cccc([N+](=O)[O-])c1)[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-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is HDDMFRRWJDXSMB-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H29N3O7/c1-19(2,3)29-18(25)21-10-16(17(24)11-21)20(4)9-14(23)12-28-15-7-5-6-13(8-15)22(26)27/h5-8,14,16-17,23-24H,9-12H2,1-4H3/t14-,16-,17-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124887686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).