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

C15H26FN5O2 — CID 89456573

IUPACtert-butyl N-[(4R,5R)-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-/m1/s1
InChIKeyYOORWAUCPKSGOK-ZYHUDNBSSA-N
MW327.40 g/mol
LogP1.83
Rot. Bonds2

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

tert-butyl N-[(4R,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate (PubChem CID 89456573) has the molecular formula C15H26FN5O2 and a molecular weight of 327.40 g/mol. Its IUPAC name is tert-butyl N-[(4R,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
PubChem CID89456573
Molecular FormulaC15H26FN5O2
Molecular Weight327.40 g/mol
Exact Mass327.21
IUPAC Nametert-butyl N-[(4R,5R)-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-/m1/s1
InChIKeyYOORWAUCPKSGOK-ZYHUDNBSSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate (CID 89456573) is tert-butyl N-[(4R,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5R)-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,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate?
The InChIKey is YOORWAUCPKSGOK-ZYHUDNBSSA-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-/m1/s1.
What are the key properties of tert-butyl N-[(4R,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate?
tert-butyl N-[(4R,5R)-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,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate is sourced from PubChem (CID 89456573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).