tert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate

C15H26FN5O2 — CID 89456575

IUPACtert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
SMILESCn1ncc(N)c1N1CC[C@H](F)[C@H](NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H26FN5O2/c1-15(2,3)23-14(22)19-12-6-8-21(7-5-10(12)16)13-11(17)9-18-20(13)4/h9-10,12H,5-8,17H2,1-4H3,(H,19,22)/t10-,12+/m0/s1
InChIKeyYOORWAUCPKSGOK-CMPLNLGQSA-N
MW327.40 g/mol
LogP1.83
Rot. Bonds2

About tert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate

tert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate (PubChem CID 89456575) has the molecular formula C15H26FN5O2 and a molecular weight of 327.40 g/mol. Its IUPAC name is tert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
PubChem CID89456575
Molecular FormulaC15H26FN5O2
Molecular Weight327.40 g/mol
Exact Mass327.21
IUPAC Nametert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
SMILESCn1ncc(N)c1N1CC[C@H](F)[C@H](NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H26FN5O2/c1-15(2,3)23-14(22)19-12-6-8-21(7-5-10(12)16)13-11(17)9-18-20(13)4/h9-10,12H,5-8,17H2,1-4H3,(H,19,22)/t10-,12+/m0/s1
InChIKeyYOORWAUCPKSGOK-CMPLNLGQSA-N
XLogP1.83
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(4R,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
CID 89456573
tert-Butyl (2-(3-(5-amino-1-methyl-1H-pyrazol-4-yl)ureido)ethyl)carbamate
CID 21904481
tert-butyl (4S)-4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate
CID 97813205
tert-butyl (3-{[5-amino-1-(2-fluoroethyl)-1H-pyrazol-4-yl]amino}-3-oxopropyl)carbamate
CID 86593418
(R)-N-(1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86679967
(S)-N-(1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86679975
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl(methyl)carbamate
CID 86679990
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86679991
(R)-N-(1-(4-amino-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86679992
tert-Butyl 1-(4-amino-1-methyl-1H-pyrazol-5-yl)-5-fluoroazepan-4-ylcarbamate
CID 86680025
tert-butyl 6-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86680065
tert-butyl 5-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86680072

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate (CID 89456575) is tert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate is Cn1ncc(N)c1N1CC[C@H](F)[C@H](NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate?
The InChIKey is YOORWAUCPKSGOK-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H26FN5O2/c1-15(2,3)23-14(22)19-12-6-8-21(7-5-10(12)16)13-11(17)9-18-20(13)4/h9-10,12H,5-8,17H2,1-4H3,(H,19,22)/t10-,12+/m0/s1.
What are the key properties of tert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate?
tert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate has a molecular weight of 327.40 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate is sourced from PubChem (CID 89456575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).