[(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone

C18H17ClN4O5 — CID 44611564

IUPAC[(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CC[C@@H](NCc2cccc(Cl)c2)C1
InChIInChI=1S/C18H17ClN4O5/c19-14-3-1-2-12(6-14)10-20-15-4-5-21(11-15)18(24)13-7-16(22(25)26)9-17(8-13)23(27)28/h1-3,6-9,15,20H,4-5,10-11H2/t15-/m1/s1
InChIKeyPFWUOTIIBFVXIM-OAHLLOKOSA-N
MW404.81 g/mol
LogP3.16
Rot. Bonds6

About [(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone

[(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone (PubChem CID 44611564) has the molecular formula C18H17ClN4O5 and a molecular weight of 404.81 g/mol. Its IUPAC name is [(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone
PubChem CID44611564
Molecular FormulaC18H17ClN4O5
Molecular Weight404.81 g/mol
Exact Mass404.09
IUPAC Name[(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CC[C@@H](NCc2cccc(Cl)c2)C1
InChIInChI=1S/C18H17ClN4O5/c19-14-3-1-2-12(6-14)10-20-15-4-5-21(11-15)18(24)13-7-16(22(25)26)9-17(8-13)23(27)28/h1-3,6-9,15,20H,4-5,10-11H2/t15-/m1/s1
InChIKeyPFWUOTIIBFVXIM-OAHLLOKOSA-N
XLogP3.16
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.16
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

[3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone
CID 75082011
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759
[(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride
CID 119409615
N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine
CID 62505212
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
N-[(3-chlorophenyl)methyl]-1-methylpiperidin-3-amine
CID 61210462
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone
CID 81473722
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
1-tert-butyl-N-[(3-chlorophenyl)methyl]piperidin-4-amine
CID 54866694
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone?
The IUPAC name of [(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone (CID 44611564) is [(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone.
What is the SMILES notation for [(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone?
The canonical SMILES for [(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CC[C@@H](NCc2cccc(Cl)c2)C1.
What is the InChIKey of [(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone?
The InChIKey is PFWUOTIIBFVXIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17ClN4O5/c19-14-3-1-2-12(6-14)10-20-15-4-5-21(11-15)18(24)13-7-16(22(25)26)9-17(8-13)23(27)28/h1-3,6-9,15,20H,4-5,10-11H2/t15-/m1/s1.
What are the key properties of [(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone?
[(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone has a molecular weight of 404.81 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone is sourced from PubChem (CID 44611564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).