tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate

C19H27NO5 — CID 129411083

IUPACtert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate
SMILESCOc1ccc(CO[C@H]2CCN(C(=O)OC(C)(C)C)CC(=O)C2)cc1
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-10-9-17(11-15(21)12-20)24-13-14-5-7-16(23-4)8-6-14/h5-8,17H,9-13H2,1-4H3/t17-/m0/s1
InChIKeyBHKYTHLGOOEFPA-KRWDZBQOSA-N
MW349.43 g/mol
LogP3.18
Rot. Bonds4

About tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate

tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate (PubChem CID 129411083) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate
PubChem CID129411083
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nametert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate
SMILESCOc1ccc(CO[C@H]2CCN(C(=O)OC(C)(C)C)CC(=O)C2)cc1
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-10-9-17(11-15(21)12-20)24-13-14-5-7-16(23-4)8-6-14/h5-8,17H,9-13H2,1-4H3/t17-/m0/s1
InChIKeyBHKYTHLGOOEFPA-KRWDZBQOSA-N
XLogP3.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate (CID 129411083) is tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate is COc1ccc(CO[C@H]2CCN(C(=O)OC(C)(C)C)CC(=O)C2)cc1.
What is the InChIKey of tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate?
The InChIKey is BHKYTHLGOOEFPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-10-9-17(11-15(21)12-20)24-13-14-5-7-16(23-4)8-6-14/h5-8,17H,9-13H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate?
tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate is sourced from PubChem (CID 129411083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).