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

C15H26FN5O2 — CID 89479403

IUPACtert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
SMILESCn1ncc(N)c1[C@]1(NC(=O)OC(C)(C)C)CCNCC[C@H]1F
InChIInChI=1S/C15H26FN5O2/c1-14(2,3)23-13(22)20-15(6-8-18-7-5-11(15)16)12-10(17)9-19-21(12)4/h9,11,18H,5-8,17H2,1-4H3,(H,20,22)/t11-,15+/m1/s1
InChIKeyPGCWPLWHCHCOCL-ABAIWWIYSA-N
MW327.40 g/mol
LogP1.44
Rot. Bonds2

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

tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate (PubChem CID 89479403) has the molecular formula C15H26FN5O2 and a molecular weight of 327.40 g/mol. Its IUPAC name is tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
PubChem CID89479403
Molecular FormulaC15H26FN5O2
Molecular Weight327.40 g/mol
Exact Mass327.21
IUPAC Nametert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
SMILESCn1ncc(N)c1[C@]1(NC(=O)OC(C)(C)C)CCNCC[C@H]1F
InChIInChI=1S/C15H26FN5O2/c1-14(2,3)23-13(22)20-15(6-8-18-7-5-11(15)16)12-10(17)9-19-21(12)4/h9,11,18H,5-8,17H2,1-4H3,(H,20,22)/t11-,15+/m1/s1
InChIKeyPGCWPLWHCHCOCL-ABAIWWIYSA-N
XLogP1.44
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate (CID 89479403) is tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate is Cn1ncc(N)c1[C@]1(NC(=O)OC(C)(C)C)CCNCC[C@H]1F.
What is the InChIKey of tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate?
The InChIKey is PGCWPLWHCHCOCL-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H26FN5O2/c1-14(2,3)23-13(22)20-15(6-8-18-7-5-11(15)16)12-10(17)9-19-21(12)4/h9,11,18H,5-8,17H2,1-4H3,(H,20,22)/t11-,15+/m1/s1.
What are the key properties of tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate?
tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate has a molecular weight of 327.40 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate is sourced from PubChem (CID 89479403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).