methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate

C21H25N3O4 — CID 139879467

IUPACmethyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](Nc2ccccc2[N+](=O)[O-])CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C21H25N3O4/c1-15(16-8-4-3-5-9-16)23-13-12-17(14-20(23)21(25)28-2)22-18-10-6-7-11-19(18)24(26)27/h3-11,15,17,20,22H,12-14H2,1-2H3/t15-,17+,20+/m0/s1
InChIKeyLHTPARIRIIIPQP-XAUMDUMWSA-N
MW383.45 g/mol
LogP3.77
Rot. Bonds6

About methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate

methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate (PubChem CID 139879467) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
PubChem CID139879467
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namemethyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](Nc2ccccc2[N+](=O)[O-])CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C21H25N3O4/c1-15(16-8-4-3-5-9-16)23-13-12-17(14-20(23)21(25)28-2)22-18-10-6-7-11-19(18)24(26)27/h3-11,15,17,20,22H,12-14H2,1-2H3/t15-,17+,20+/m0/s1
InChIKeyLHTPARIRIIIPQP-XAUMDUMWSA-N
XLogP3.77
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
CID 144564385
CID 144564385
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
methyl 3-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 123702124
methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 10860635
tert-butyl (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 135010289
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate (CID 139879467) is methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate is COC(=O)[C@H]1C[C@H](Nc2ccccc2[N+](=O)[O-])CCN1[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
The InChIKey is LHTPARIRIIIPQP-XAUMDUMWSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15(16-8-4-3-5-9-16)23-13-12-17(14-20(23)21(25)28-2)22-18-10-6-7-11-19(18)24(26)27/h3-11,15,17,20,22H,12-14H2,1-2H3/t15-,17+,20+/m0/s1.
What are the key properties of methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate is sourced from PubChem (CID 139879467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).