tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate

C19H28N4O5 — CID 97247486

IUPACtert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H28N4O5/c1-13-11-22(18(25)28-19(2,3)4)12-14(13)17(24)21-10-9-20-15-7-5-6-8-16(15)23(26)27/h5-8,13-14,20H,9-12H2,1-4H3,(H,21,24)/t13-,14+/m0/s1
InChIKeyGOBQTERLIORSNT-UONOGXRCSA-N
MW392.46 g/mol
LogP2.63
Rot. Bonds6

About tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 97247486) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID97247486
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Nametert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H28N4O5/c1-13-11-22(18(25)28-19(2,3)4)12-14(13)17(24)21-10-9-20-15-7-5-6-8-16(15)23(26)27/h5-8,13-14,20H,9-12H2,1-4H3,(H,21,24)/t13-,14+/m0/s1
InChIKeyGOBQTERLIORSNT-UONOGXRCSA-N
XLogP2.63
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide
CID 9278907
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034313
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 42925036
(3R)-1-cyclopropyl-N-[2-(2-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94074863
(2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride
CID 120919758
(2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 41357240
N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
CID 119692403
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 154961403
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 97247486) is tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GOBQTERLIORSNT-UONOGXRCSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-13-11-22(18(25)28-19(2,3)4)12-14(13)17(24)21-10-9-20-15-7-5-6-8-16(15)23(26)27/h5-8,13-14,20H,9-12H2,1-4H3,(H,21,24)/t13-,14+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97247486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).