methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate

C16H26N4O3 — CID 172667005

IUPACmethyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate
SMILESCCn1cncc1CN1C[C@H](NC(C)=O)CC[C@H](C(=O)OC)C1
InChIInChI=1S/C16H26N4O3/c1-4-20-11-17-7-15(20)10-19-8-13(16(22)23-3)5-6-14(9-19)18-12(2)21/h7,11,13-14H,4-6,8-10H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyVYECISNIRKHNJW-UONOGXRCSA-N
MW322.41 g/mol
LogP0.79
Rot. Bonds5

About methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate

methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate (PubChem CID 172667005) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate
PubChem CID172667005
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Namemethyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate
SMILESCCn1cncc1CN1C[C@H](NC(C)=O)CC[C@H](C(=O)OC)C1
InChIInChI=1S/C16H26N4O3/c1-4-20-11-17-7-15(20)10-19-8-13(16(22)23-3)5-6-14(9-19)18-12(2)21/h7,11,13-14H,4-6,8-10H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyVYECISNIRKHNJW-UONOGXRCSA-N
XLogP0.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate?
The IUPAC name of methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate (CID 172667005) is methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate.
What is the SMILES notation for methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate?
The canonical SMILES for methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate is CCn1cncc1CN1C[C@H](NC(C)=O)CC[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate?
The InChIKey is VYECISNIRKHNJW-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-4-20-11-17-7-15(20)10-19-8-13(16(22)23-3)5-6-14(9-19)18-12(2)21/h7,11,13-14H,4-6,8-10H2,1-3H3,(H,18,21)/t13-,14+/m0/s1.
What are the key properties of methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate?
methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R)-6-acetamido-1-[(3-ethylimidazol-4-yl)methyl]azepane-3-carboxylate is sourced from PubChem (CID 172667005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).