tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid

C17H22F2N2O3 — CID 66938912

IUPACtert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CC[C@@H](c2cccc(F)c2F)CNC1=O
InChIInChI=1S/C17H22F2N2O3/c1-17(2,3)21(16(23)24)13-8-7-10(9-20-15(13)22)11-5-4-6-12(18)14(11)19/h4-6,10,13H,7-9H2,1-3H3,(H,20,22)(H,23,24)/t10-,13-/m1/s1
InChIKeyPEEXAFOECTWNPX-ZWNOBZJWSA-N
MW340.37 g/mol
LogP3.11
Rot. Bonds2

About tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid

tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid (PubChem CID 66938912) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid
PubChem CID66938912
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Nametert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CC[C@@H](c2cccc(F)c2F)CNC1=O
InChIInChI=1S/C17H22F2N2O3/c1-17(2,3)21(16(23)24)13-8-7-10(9-20-15(13)22)11-5-4-6-12(18)14(11)19/h4-6,10,13H,7-9H2,1-3H3,(H,20,22)(H,23,24)/t10-,13-/m1/s1
InChIKeyPEEXAFOECTWNPX-ZWNOBZJWSA-N
XLogP3.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid (CID 66938912) is tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CC[C@@H](c2cccc(F)c2F)CNC1=O.
What is the InChIKey of tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid?
The InChIKey is PEEXAFOECTWNPX-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-17(2,3)21(16(23)24)13-8-7-10(9-20-15(13)22)11-5-4-6-12(18)14(11)19/h4-6,10,13H,7-9H2,1-3H3,(H,20,22)(H,23,24)/t10-,13-/m1/s1.
What are the key properties of tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid?
tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid has a molecular weight of 340.37 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid is sourced from PubChem (CID 66938912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).