methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate

C12H14N2O5 — CID 142424397

IUPACmethyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@H]1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-18-12(15)10-6-13-7-11(10)19-9-4-2-3-8(5-9)14(16)17/h2-5,10-11,13H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyIGAIOMGZKWOXMP-GHMZBOCLSA-N
MW266.25 g/mol
LogP0.73
Rot. Bonds4

About methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate

methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate (PubChem CID 142424397) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate
PubChem CID142424397
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@H]1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-18-12(15)10-6-13-7-11(10)19-9-4-2-3-8(5-9)14(16)17/h2-5,10-11,13H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyIGAIOMGZKWOXMP-GHMZBOCLSA-N
XLogP0.73
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
4-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63715680
2-(3-nitrophenoxy)cyclopentan-1-ol
CID 60878979
ethane;4-(3-nitrophenoxy)piperidine
CID 156721949
methyl 1-(methylamino)-3-(3-nitrophenoxy)cyclopentane-1-carboxylate
CID 79646437
2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one
CID 113439855
2-methoxy-3-(3-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 104674385
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
sodium 2-(3-nitrophenyl)acetate
CID 20571503
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
2-(3-nitrophenyl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 91660403
(3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972023

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate (CID 142424397) is methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CNC[C@H]1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate?
The InChIKey is IGAIOMGZKWOXMP-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-18-12(15)10-6-13-7-11(10)19-9-4-2-3-8(5-9)14(16)17/h2-5,10-11,13H,6-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate is sourced from PubChem (CID 142424397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).