(3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol

C11H17N3O2 — CID 124637393

IUPAC(3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol
SMILESCOc1cc(N)ccc1N[C@H]1CNC[C@H]1O
InChIInChI=1S/C11H17N3O2/c1-16-11-4-7(12)2-3-8(11)14-9-5-13-6-10(9)15/h2-4,9-10,13-15H,5-6,12H2,1H3/t9-,10+/m0/s1
InChIKeyDMNXNLJQDBPYAP-VHSXEESVSA-N
MW223.28 g/mol
LogP0.02
Rot. Bonds3

About (3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol

(3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol (PubChem CID 124637393) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is (3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol
PubChem CID124637393
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name(3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol
SMILESCOc1cc(N)ccc1N[C@H]1CNC[C@H]1O
InChIInChI=1S/C11H17N3O2/c1-16-11-4-7(12)2-3-8(11)14-9-5-13-6-10(9)15/h2-4,9-10,13-15H,5-6,12H2,1H3/t9-,10+/m0/s1
InChIKeyDMNXNLJQDBPYAP-VHSXEESVSA-N
XLogP0.02
TPSA79.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol
CID 124637391
1-N-ethyl-2-methoxybenzene-1,4-diamine
CID 23391843
(3R,4R)-4-(3,5-dimethylanilino)pyrrolidin-3-ol
CID 126847034
(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol
CID 58387717
2-methoxy-1-N-phenylbenzene-1,4-diamine
CID 22062515
N-(4-amino-2-methoxyphenyl)piperidine-1-sulfonamide
CID 28783407
N-(4-amino-2-methoxyphenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107174704
N-(4-amino-2-methoxyphenyl)-3-(oxolan-2-yl)propanamide
CID 65152231
N-(4-amino-2-methoxyphenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide
CID 62861269
1-(4-amino-2-methoxyphenyl)-3-(2,4-difluorophenyl)urea
CID 43288460
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline
CID 70202679
3-methoxy-4-[(3R)-pyrrolidin-3-yl]oxyaniline
CID 141190675

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol (CID 124637393) is (3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol is COc1cc(N)ccc1N[C@H]1CNC[C@H]1O.
What is the InChIKey of (3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol?
The InChIKey is DMNXNLJQDBPYAP-VHSXEESVSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-16-11-4-7(12)2-3-8(11)14-9-5-13-6-10(9)15/h2-4,9-10,13-15H,5-6,12H2,1H3/t9-,10+/m0/s1.
What are the key properties of (3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol?
(3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol has a molecular weight of 223.28 g/mol, XLogP of 0.02, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-amino-2-methoxyanilino)pyrrolidin-3-ol is sourced from PubChem (CID 124637393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).