tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate

C18H26FN3O4 — CID 167564299

IUPACtert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate
SMILESCc1c(F)ccc([N+](=O)[O-])c1N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26FN3O4/c1-12-14(19)7-8-15(22(24)25)16(12)21-9-5-6-13(11-21)10-20-17(23)26-18(2,3)4/h7-8,13H,5-6,9-11H2,1-4H3,(H,20,23)/t13-/m0/s1
InChIKeyFBQFUSBNHRMBLS-ZDUSSCGKSA-N
MW367.42 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate (PubChem CID 167564299) has the molecular formula C18H26FN3O4 and a molecular weight of 367.42 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate
PubChem CID167564299
Molecular FormulaC18H26FN3O4
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Nametert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate
SMILESCc1c(F)ccc([N+](=O)[O-])c1N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26FN3O4/c1-12-14(19)7-8-15(22(24)25)16(12)21-9-5-6-13(11-21)10-20-17(23)26-18(2,3)4/h7-8,13H,5-6,9-11H2,1-4H3,(H,20,23)/t13-/m0/s1
InChIKeyFBQFUSBNHRMBLS-ZDUSSCGKSA-N
XLogP3.78
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate (CID 167564299) is tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate is Cc1c(F)ccc([N+](=O)[O-])c1N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate?
The InChIKey is FBQFUSBNHRMBLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26FN3O4/c1-12-14(19)7-8-15(22(24)25)16(12)21-9-5-6-13(11-21)10-20-17(23)26-18(2,3)4/h7-8,13H,5-6,9-11H2,1-4H3,(H,20,23)/t13-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate has a molecular weight of 367.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 167564299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).