(4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

C18H21F3N4O7 — CID 70277002

IUPAC(4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CNC1)[C@@H]1CCCN1C(=O)OCc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O5.C2HF3O2/c21-15(18-12-8-17-9-12)14-2-1-7-19(14)16(22)25-10-11-3-5-13(6-4-11)20(23)24;3-2(4,5)1(6)7/h3-6,12,14,17H,1-2,7-10H2,(H,18,21);(H,6,7)/t14-;/m0./s1
InChIKeyNEALCOWSVJCUBL-UQKRIMTDSA-N
MW462.38 g/mol
LogP1.42
Rot. Bonds5

About (4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

(4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 70277002) has the molecular formula C18H21F3N4O7 and a molecular weight of 462.38 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID70277002
Molecular FormulaC18H21F3N4O7
Molecular Weight462.38 g/mol
Exact Mass462.14
IUPAC Name(4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CNC1)[C@@H]1CCCN1C(=O)OCc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O5.C2HF3O2/c21-15(18-12-8-17-9-12)14-2-1-7-19(14)16(22)25-10-11-3-5-13(6-4-11)20(23)24;3-2(4,5)1(6)7/h3-6,12,14,17H,1-2,7-10H2,(H,18,21);(H,6,7)/t14-;/m0./s1
InChIKeyNEALCOWSVJCUBL-UQKRIMTDSA-N
XLogP1.42
TPSA151.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 70100332
(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 57040603
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
(4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid
CID 18699736
(4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid
CID 18699886
(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11290073
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
(2R)-1-[(4-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923280
(4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 154478977
(4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 66870406
benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate
CID 91552658
benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 57353963

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 70277002) is (4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is O=C(NC1CNC1)[C@@H]1CCCN1C(=O)OCc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is NEALCOWSVJCUBL-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H20N4O5.C2HF3O2/c21-15(18-12-8-17-9-12)14-2-1-7-19(14)16(22)25-10-11-3-5-13(6-4-11)20(23)24;3-2(4,5)1(6)7/h3-6,12,14,17H,1-2,7-10H2,(H,18,21);(H,6,7)/t14-;/m0./s1.
What are the key properties of (4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
(4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 462.38 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70277002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).