(4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate

C16H21N3O5 — CID 154478977

IUPAC(4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)CC1CCCN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O5/c1-17(2)15(20)10-14-4-3-9-18(14)16(21)24-11-12-5-7-13(8-6-12)19(22)23/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyUCGRVYCRJWXCHP-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.17
Rot. Bonds5

About (4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 154478977) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID154478977
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name(4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)CC1CCCN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O5/c1-17(2)15(20)10-14-4-3-9-18(14)16(21)24-11-12-5-7-13(8-6-12)19(22)23/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyUCGRVYCRJWXCHP-UHFFFAOYSA-N
XLogP2.17
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
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

(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 163211698
(4-nitrophenyl)methyl (2R,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 56634587
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
CID 173310486
(4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 10621483
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl (2S)-2-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564793
benzyl 2-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564283
benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate
CID 91552658
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate (CID 154478977) is (4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate is CN(C)C(=O)CC1CCCN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is UCGRVYCRJWXCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-17(2)15(20)10-14-4-3-9-18(14)16(21)24-11-12-5-7-13(8-6-12)19(22)23/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154478977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).