tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate

C15H21N3O4 — CID 91756808

IUPACtert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-9-8-11(10-17)16-12-6-4-5-7-13(12)18(20)21/h4-7,11,16H,8-10H2,1-3H3/t11-/m0/s1
InChIKeyOYKVDHNZFSJFAJ-NSHDSACASA-N
MW307.35 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate (PubChem CID 91756808) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
PubChem CID91756808
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nametert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-9-8-11(10-17)16-12-6-4-5-7-13(12)18(20)21/h4-7,11,16H,8-10H2,1-3H3/t11-/m0/s1
InChIKeyOYKVDHNZFSJFAJ-NSHDSACASA-N
XLogP3.02
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.02
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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Related Compounds

tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034313

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate (CID 91756808) is tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate?
The InChIKey is OYKVDHNZFSJFAJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-9-8-11(10-17)16-12-6-4-5-7-13(12)18(20)21/h4-7,11,16H,8-10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91756808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).