(3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid

C12H13ClN2O6 — CID 141152542

IUPAC(3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC[C@@H]1COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O6/c13-8-1-2-11(10(5-8)15(18)19)21-7-9-6-20-4-3-14(9)12(16)17/h1-2,5,9H,3-4,6-7H2,(H,16,17)/t9-/m1/s1
InChIKeyVDARCRYTNZJOLV-SECBINFHSA-N
MW316.70 g/mol
LogP2.01
Rot. Bonds4

About (3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid

(3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid (PubChem CID 141152542) has the molecular formula C12H13ClN2O6 and a molecular weight of 316.70 g/mol. Its IUPAC name is (3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid
PubChem CID141152542
Molecular FormulaC12H13ClN2O6
Molecular Weight316.70 g/mol
Exact Mass316.05
IUPAC Name(3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC[C@@H]1COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O6/c13-8-1-2-11(10(5-8)15(18)19)21-7-9-6-20-4-3-14(9)12(16)17/h1-2,5,9H,3-4,6-7H2,(H,16,17)/t9-/m1/s1
InChIKeyVDARCRYTNZJOLV-SECBINFHSA-N
XLogP2.01
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
(3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid
CID 166773309
(2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366270
4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid
CID 119216524
5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 919086
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone
CID 78622749
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
(3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone
CID 43613168
1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113506
[3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 61313011
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid?
The IUPAC name of (3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid (CID 141152542) is (3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid is O=C(O)N1CCOC[C@@H]1COc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid?
The InChIKey is VDARCRYTNZJOLV-SECBINFHSA-N. The full InChI is InChI=1S/C12H13ClN2O6/c13-8-1-2-11(10(5-8)15(18)19)21-7-9-6-20-4-3-14(9)12(16)17/h1-2,5,9H,3-4,6-7H2,(H,16,17)/t9-/m1/s1.
What are the key properties of (3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid?
(3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid has a molecular weight of 316.70 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-chloro-2-nitrophenoxy)methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 141152542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).