tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate

C16H23N3O4 — CID 129194777

IUPACtert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NCc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)18-9-8-13(11-18)17-10-12-6-4-5-7-14(12)19(21)22/h4-7,13,17H,8-11H2,1-3H3/t13-/m1/s1
InChIKeyNAAZCULWIRDKKB-CYBMUJFWSA-N
MW321.38 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate (PubChem CID 129194777) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
PubChem CID129194777
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NCc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)18-9-8-13(11-18)17-10-12-6-4-5-7-14(12)19(21)22/h4-7,13,17H,8-11H2,1-3H3/t13-/m1/s1
InChIKeyNAAZCULWIRDKKB-CYBMUJFWSA-N
XLogP2.69
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.69
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-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 3-(2,3-dihydro-1H-indol-7-ylmethylamino)pyrrolidine-1-carboxylate
CID 107239400
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
CID 113383797

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate (CID 129194777) is tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NCc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate?
The InChIKey is NAAZCULWIRDKKB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)18-9-8-13(11-18)17-10-12-6-4-5-7-14(12)19(21)22/h4-7,13,17H,8-11H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129194777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).