(3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide

C19H21N3O3 — CID 154764645

IUPAC(3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
SMILESCc1ccc(CN2C[C@H](C(N)=O)[C@@H](c3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3/c1-13-7-8-14(9-18(13)22(24)25)10-21-11-16(17(12-21)19(20)23)15-5-3-2-4-6-15/h2-9,16-17H,10-12H2,1H3,(H2,20,23)/t16-,17+/m1/s1
InChIKeyKKKGNFKJCSSVDX-SJORKVTESA-N
MW339.40 g/mol
LogP2.60
Rot. Bonds5

About (3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide

(3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide (PubChem CID 154764645) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
PubChem CID154764645
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
SMILESCc1ccc(CN2C[C@H](C(N)=O)[C@@H](c3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3/c1-13-7-8-14(9-18(13)22(24)25)10-21-11-16(17(12-21)19(20)23)15-5-3-2-4-6-15/h2-9,16-17H,10-12H2,1H3,(H2,20,23)/t16-,17+/m1/s1
InChIKeyKKKGNFKJCSSVDX-SJORKVTESA-N
XLogP2.60
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide (CID 154764645) is (3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide is Cc1ccc(CN2C[C@H](C(N)=O)[C@@H](c3ccccc3)C2)cc1[N+](=O)[O-].
What is the InChIKey of (3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is KKKGNFKJCSSVDX-SJORKVTESA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13-7-8-14(9-18(13)22(24)25)10-21-11-16(17(12-21)19(20)23)15-5-3-2-4-6-15/h2-9,16-17H,10-12H2,1H3,(H2,20,23)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide?
(3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 154764645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).