tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane

C15H23N3O4S — CID 162112445

IUPACtert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.S
InChIInChI=1S/C15H21N3O4.H2S/c1-15(2,3)22-14(19)17-9-8-12(10-17)16-11-4-6-13(7-5-11)18(20)21;/h4-7,12,16H,8-10H2,1-3H3;1H2/t12-;/m0./s1
InChIKeyZGICJYIYQJCHKU-YDALLXLXSA-N
MW341.43 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane

tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane (PubChem CID 162112445) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
PubChem CID162112445
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Nametert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.S
InChIInChI=1S/C15H21N3O4.H2S/c1-15(2,3)22-14(19)17-9-8-12(10-17)16-11-4-6-13(7-5-11)18(20)21;/h4-7,12,16H,8-10H2,1-3H3;1H2/t12-;/m0./s1
InChIKeyZGICJYIYQJCHKU-YDALLXLXSA-N
XLogP3.13
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.13
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

ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate
CID 168543800
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629655
tert-butyl (3S)-3-[(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629243
tert-butyl 3-[4-(furan-2-yl)anilino]pyrrolidine-1-carboxylate
CID 168527057
tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate
CID 103820851
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane (CID 162112445) is tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.S.
What is the InChIKey of tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane?
The InChIKey is ZGICJYIYQJCHKU-YDALLXLXSA-N. The full InChI is InChI=1S/C15H21N3O4.H2S/c1-15(2,3)22-14(19)17-9-8-12(10-17)16-11-4-6-13(7-5-11)18(20)21;/h4-7,12,16H,8-10H2,1-3H3;1H2/t12-;/m0./s1.
What are the key properties of tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane?
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane has a molecular weight of 341.43 g/mol, XLogP of 3.13, 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-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 162112445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).