tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate

C24H30N4O5 — CID 171776278

IUPACtert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2ccc(NCc3cccc(C(N)=O)c3[N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H30N4O5/c1-24(2,3)33-23(30)27-13-5-7-18(15-27)16-9-11-19(12-10-16)26-14-17-6-4-8-20(22(25)29)21(17)28(31)32/h4,6,8-12,18,26H,5,7,13-15H2,1-3H3,(H2,25,29)/t18-/m1/s1
InChIKeyFVQVVMMEXHYJOY-GOSISDBHSA-N
MW454.53 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate (PubChem CID 171776278) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate
PubChem CID171776278
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Nametert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2ccc(NCc3cccc(C(N)=O)c3[N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H30N4O5/c1-24(2,3)33-23(30)27-13-5-7-18(15-27)16-9-11-19(12-10-16)26-14-17-6-4-8-20(22(25)29)21(17)28(31)32/h4,6,8-12,18,26H,5,7,13-15H2,1-3H3,(H2,25,29)/t18-/m1/s1
InChIKeyFVQVVMMEXHYJOY-GOSISDBHSA-N
XLogP4.42
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate
CID 175563817
tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate
CID 146663306
tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide
CID 159954542
tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate
CID 168597426
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid
CID 174996743
tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
CID 163488328
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
CID 124907561

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate (CID 171776278) is tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](c2ccc(NCc3cccc(C(N)=O)c3[N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate?
The InChIKey is FVQVVMMEXHYJOY-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-24(2,3)33-23(30)27-13-5-7-18(15-27)16-9-11-19(12-10-16)26-14-17-6-4-8-20(22(25)29)21(17)28(31)32/h4,6,8-12,18,26H,5,7,13-15H2,1-3H3,(H2,25,29)/t18-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 171776278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).