tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

C24H35N3O7 — CID 11754780

IUPACtert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O7/c1-23(2,3)33-21(29)18(15-16-10-12-17(13-11-16)27(31)32)25-20(28)19-9-7-8-14-26(19)22(30)34-24(4,5)6/h10-13,18-19H,7-9,14-15H2,1-6H3,(H,25,28)/t18-,19-/m0/s1
InChIKeyHMQKIYXEFRBLNY-OALUTQOASA-N
MW477.56 g/mol
LogP3.75
Rot. Bonds6

About tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 11754780) has the molecular formula C24H35N3O7 and a molecular weight of 477.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID11754780
Molecular FormulaC24H35N3O7
Molecular Weight477.56 g/mol
Exact Mass477.25
IUPAC Nametert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O7/c1-23(2,3)33-21(29)18(15-16-10-12-17(13-11-16)27(31)32)25-20(28)19-9-7-8-14-26(19)22(30)34-24(4,5)6/h10-13,18-19H,7-9,14-15H2,1-6H3,(H,25,28)/t18-,19-/m0/s1
InChIKeyHMQKIYXEFRBLNY-OALUTQOASA-N
XLogP3.75
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2R)-2-[[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 91487155
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl 2-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 67269266
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343
tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 10046806
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 177315861
(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 57040603
tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 163978389
tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 76700702
5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline
CID 175418530
tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 67268662

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 11754780) is tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is HMQKIYXEFRBLNY-OALUTQOASA-N. The full InChI is InChI=1S/C24H35N3O7/c1-23(2,3)33-21(29)18(15-16-10-12-17(13-11-16)27(31)32)25-20(28)19-9-7-8-14-26(19)22(30)34-24(4,5)6/h10-13,18-19H,7-9,14-15H2,1-6H3,(H,25,28)/t18-,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 11754780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).