N-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide

C12H24N2O4 — CID 73212977

IUPACN-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide
SMILESCCCCN1C[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C12H24N2O4/c1-3-4-5-14-6-9(13-8(2)15)11(17)12(18)10(16)7-14/h9-12,16-18H,3-7H2,1-2H3,(H,13,15)/t9-,10-,11+,12+/m0/s1
InChIKeyNAWGKYJJQFLIQM-NNYUYHANSA-N
MW260.33 g/mol
LogP-1.31
Rot. Bonds4

About N-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide

N-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide (PubChem CID 73212977) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is N-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide
PubChem CID73212977
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC NameN-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide
SMILESCCCCN1C[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C12H24N2O4/c1-3-4-5-14-6-9(13-8(2)15)11(17)12(18)10(16)7-14/h9-12,16-18H,3-7H2,1-2H3,(H,13,15)/t9-,10-,11+,12+/m0/s1
InChIKeyNAWGKYJJQFLIQM-NNYUYHANSA-N
XLogP-1.31
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide?
The IUPAC name of N-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide (CID 73212977) is N-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide is CCCCN1C[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)C1.
What is the InChIKey of N-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide?
The InChIKey is NAWGKYJJQFLIQM-NNYUYHANSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-3-4-5-14-6-9(13-8(2)15)11(17)12(18)10(16)7-14/h9-12,16-18H,3-7H2,1-2H3,(H,13,15)/t9-,10-,11+,12+/m0/s1.
What are the key properties of N-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide?
N-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide has a molecular weight of 260.33 g/mol, XLogP of -1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R,6S)-1-butyl-4,5,6-trihydroxyazepan-3-yl]acetamide is sourced from PubChem (CID 73212977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).