N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide

C14H25N3O3 — CID 110126650

IUPACN-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(CC(=O)N2CCCC2)CC[C@@H]1O
InChIInChI=1S/C14H25N3O3/c1-11(18)15-12-4-8-16(9-5-13(12)19)10-14(20)17-6-2-3-7-17/h12-13,19H,2-10H2,1H3,(H,15,18)/t12-,13-/m0/s1
InChIKeyDTSVWRAPMJSHFC-STQMWFEESA-N
MW283.37 g/mol
LogP-0.43
Rot. Bonds3

About N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide

N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide (PubChem CID 110126650) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide
PubChem CID110126650
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC NameN-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(CC(=O)N2CCCC2)CC[C@@H]1O
InChIInChI=1S/C14H25N3O3/c1-11(18)15-12-4-8-16(9-5-13(12)19)10-14(20)17-6-2-3-7-17/h12-13,19H,2-10H2,1H3,(H,15,18)/t12-,13-/m0/s1
InChIKeyDTSVWRAPMJSHFC-STQMWFEESA-N
XLogP-0.43
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4R)-4-hydroxy-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidin-3-yl]acetamide
CID 155900023
2-(4-methylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 39903910
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
2-[4-(ethylaminomethyl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 63849774
1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-4-carboxylic acid
CID 43441474
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
2-[4-(aminomethyl)piperidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 119909444
2-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 63847542
N-[1-[2-(4-aminopiperidin-1-yl)acetyl]piperidin-3-yl]acetamide;hydrochloride
CID 119908203
1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 78962281
1-(azocan-1-yl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62917489

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide?
The IUPAC name of N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide (CID 110126650) is N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide.
What is the SMILES notation for N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide?
The canonical SMILES for N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide is CC(=O)N[C@H]1CCN(CC(=O)N2CCCC2)CC[C@@H]1O.
What is the InChIKey of N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide?
The InChIKey is DTSVWRAPMJSHFC-STQMWFEESA-N. The full InChI is InChI=1S/C14H25N3O3/c1-11(18)15-12-4-8-16(9-5-13(12)19)10-14(20)17-6-2-3-7-17/h12-13,19H,2-10H2,1H3,(H,15,18)/t12-,13-/m0/s1.
What are the key properties of N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide?
N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide has a molecular weight of 283.37 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-5-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-4-yl]acetamide is sourced from PubChem (CID 110126650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).