(3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol

C21H27N3O3 — CID 144767871

IUPAC(3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol
SMILESCN(CCc1ccccc1[N+](=O)[O-])[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C21H27N3O3/c1-22(13-11-18-9-5-6-10-20(18)24(26)27)21(17-7-3-2-4-8-17)16-23-14-12-19(25)15-23/h2-10,19,21,25H,11-16H2,1H3/t19-,21+/m0/s1
InChIKeyOCMANIDEIYVVBP-PZJWPPBQSA-N
MW369.47 g/mol
LogP2.88
Rot. Bonds8

About (3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol

(3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol (PubChem CID 144767871) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol
PubChem CID144767871
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol
SMILESCN(CCc1ccccc1[N+](=O)[O-])[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C21H27N3O3/c1-22(13-11-18-9-5-6-10-20(18)24(26)27)21(17-7-3-2-4-8-17)16-23-14-12-19(25)15-23/h2-10,19,21,25H,11-16H2,1H3/t19-,21+/m0/s1
InChIKeyOCMANIDEIYVVBP-PZJWPPBQSA-N
XLogP2.88
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.88
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

2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 10074253
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 57021853
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 18653199
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide
CID 67839495
2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride
CID 22941425
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
4-methyl-1-[2-(2-nitrophenyl)ethyl]piperidin-3-ol
CID 102959518
4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N,N-dimethylbenzamide
CID 57208985
(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium
CID 160869676
azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 19746392
3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol
CID 111489282

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol (CID 144767871) is (3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol is CN(CCc1ccccc1[N+](=O)[O-])[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of (3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol?
The InChIKey is OCMANIDEIYVVBP-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-22(13-11-18-9-5-6-10-20(18)24(26)27)21(17-7-3-2-4-8-17)16-23-14-12-19(25)15-23/h2-10,19,21,25H,11-16H2,1H3/t19-,21+/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol?
(3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol has a molecular weight of 369.47 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol is sourced from PubChem (CID 144767871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).