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

C16H23FN4O4 — CID 174633578

IUPACtert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC1CCCN(c2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C16H23FN4O4/c1-16(2,3)25-15(22)19-18-11-6-5-9-20(10-11)13-8-4-7-12(17)14(13)21(23)24/h4,7-8,11,18H,5-6,9-10H2,1-3H3,(H,19,22)
InChIKeyCQPBVUKBYMAKEF-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.73
Rot. Bonds4

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

tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate (PubChem CID 174633578) has the molecular formula C16H23FN4O4 and a molecular weight of 354.38 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate
PubChem CID174633578
Molecular FormulaC16H23FN4O4
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Nametert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC1CCCN(c2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C16H23FN4O4/c1-16(2,3)25-15(22)19-18-11-6-5-9-20(10-11)13-8-4-7-12(17)14(13)21(23)24/h4,7-8,11,18H,5-6,9-10H2,1-3H3,(H,19,22)
InChIKeyCQPBVUKBYMAKEF-UHFFFAOYSA-N
XLogP2.73
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.73
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'}

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Related Compounds

tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate
CID 175263698
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate
CID 174754982
1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326877
tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 86673552
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
CID 164530093
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
CID 161252415
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
[1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 114961683
tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate
CID 174476316
tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
CID 91506279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate (CID 174633578) is tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate is CC(C)(C)OC(=O)NNC1CCCN(c2cccc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate?
The InChIKey is CQPBVUKBYMAKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O4/c1-16(2,3)25-15(22)19-18-11-6-5-9-20(10-11)13-8-4-7-12(17)14(13)21(23)24/h4,7-8,11,18H,5-6,9-10H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate?
tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate has a molecular weight of 354.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate is sourced from PubChem (CID 174633578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).