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

C8H16N2O4 — CID 42632559

IUPACN-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide
SMILESCC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/t5-,6-,7+,8+/m0/s1
InChIKeyRGHXJBVAPJFIEQ-RULNZFCNSA-N
MW204.23 g/mol
LogP-2.82
Rot. Bonds1

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

N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide (PubChem CID 42632559) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide
PubChem CID42632559
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC NameN-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide
SMILESCC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/t5-,6-,7+,8+/m0/s1
InChIKeyRGHXJBVAPJFIEQ-RULNZFCNSA-N
XLogP-2.82
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-2.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10889373
N-[(3r,4s,5r,6r,7r)-3,5,6-Trihydroxy-7-(Hydroxymethyl)azepan-4-Yl]acetamide
CID 25220908
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CID 22073436
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CID 57384041
N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
CID 452004
N-[1-(7-aminoheptyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide, 2
CID 50997770
N-[(3S,4R,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide
CID 70681301
N-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 46228103
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 11298651
N-((3R,4R)-3,4,5-Trihydroxy-piperidin-2-ylmethyl)-acetamide
CID 44319624

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide?
The IUPAC name of N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide (CID 42632559) is N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide is CC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide?
The InChIKey is RGHXJBVAPJFIEQ-RULNZFCNSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/t5-,6-,7+,8+/m0/s1.
What are the key properties of N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide?
N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide has a molecular weight of 204.23 g/mol, XLogP of -2.82, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide is sourced from PubChem (CID 42632559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).