(3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine

C19H22FN3O3 — CID 58071500

IUPAC(3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
SMILESCOc1cc(N2CC[C@H](NCc3ccccc3)[C@H](F)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H22FN3O3/c1-26-19-11-15(7-8-18(19)23(24)25)22-10-9-17(16(20)13-22)21-12-14-5-3-2-4-6-14/h2-8,11,16-17,21H,9-10,12-13H2,1H3/t16-,17+/m1/s1
InChIKeyLARWBELGSYYQKA-SJORKVTESA-N
MW359.40 g/mol
LogP3.31
Rot. Bonds6

About (3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine

(3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine (PubChem CID 58071500) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is (3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound Name(3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
PubChem CID58071500
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name(3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
SMILESCOc1cc(N2CC[C@H](NCc3ccccc3)[C@H](F)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H22FN3O3/c1-26-19-11-15(7-8-18(19)23(24)25)22-10-9-17(16(20)13-22)21-12-14-5-3-2-4-6-14/h2-8,11,16-17,21H,9-10,12-13H2,1H3/t16-,17+/m1/s1
InChIKeyLARWBELGSYYQKA-SJORKVTESA-N
XLogP3.31
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine?
The IUPAC name of (3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine (CID 58071500) is (3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for (3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine?
The canonical SMILES for (3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine is COc1cc(N2CC[C@H](NCc3ccccc3)[C@H](F)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine?
The InChIKey is LARWBELGSYYQKA-SJORKVTESA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-26-19-11-15(7-8-18(19)23(24)25)22-10-9-17(16(20)13-22)21-12-14-5-3-2-4-6-14/h2-8,11,16-17,21H,9-10,12-13H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine?
(3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine has a molecular weight of 359.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 58071500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).