tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate

C15H24FN5O4 — CID 125496377

IUPACtert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H24FN5O4/c1-15(2,3)25-14(22)18-11-6-8-20(7-5-10(11)16)13-12(21(23)24)9-17-19(13)4/h9-11H,5-8H2,1-4H3,(H,18,22)/t10-,11-/m1/s1
InChIKeyKXJJMKABNDLZAV-GHMZBOCLSA-N
MW357.39 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate

tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate (PubChem CID 125496377) has the molecular formula C15H24FN5O4 and a molecular weight of 357.39 g/mol. Its IUPAC name is tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
PubChem CID125496377
Molecular FormulaC15H24FN5O4
Molecular Weight357.39 g/mol
Exact Mass357.18
IUPAC Nametert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H24FN5O4/c1-15(2,3)25-14(22)18-11-6-8-20(7-5-10(11)16)13-12(21(23)24)9-17-19(13)4/h9-11H,5-8H2,1-4H3,(H,18,22)/t10-,11-/m1/s1
InChIKeyKXJJMKABNDLZAV-GHMZBOCLSA-N
XLogP2.16
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.16
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 N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 142770505
tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 118270554
tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate
CID 89484198
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612
tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate
CID 152631457
[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid
CID 89456457
tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate
CID 86680146
tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 144595344
tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 86713843
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 86713001
tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 123886171

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate (CID 125496377) is tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate is Cn1ncc([N+](=O)[O-])c1N1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
The InChIKey is KXJJMKABNDLZAV-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H24FN5O4/c1-15(2,3)25-14(22)18-11-6-8-20(7-5-10(11)16)13-12(21(23)24)9-17-19(13)4/h9-11H,5-8H2,1-4H3,(H,18,22)/t10-,11-/m1/s1.
What are the key properties of tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate has a molecular weight of 357.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate is sourced from PubChem (CID 125496377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).