(2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H21N3O5 — CID 63842357

IUPAC(2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CCCN(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CC1
InChIInChI=1S/C13H21N3O5/c1-9(17)14-3-2-4-15(6-5-14)13(21)16-8-10(18)7-11(16)12(19)20/h10-11,18H,2-8H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyZQLXGBCUEKMLER-MNOVXSKESA-N
MW299.33 g/mol
LogP-0.82
Rot. Bonds1

About (2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63842357) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63842357
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name(2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CCCN(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CC1
InChIInChI=1S/C13H21N3O5/c1-9(17)14-3-2-4-15(6-5-14)13(21)16-8-10(18)7-11(16)12(19)20/h10-11,18H,2-8H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyZQLXGBCUEKMLER-MNOVXSKESA-N
XLogP-0.82
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63625992
(2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64713242
(2S,4S)-4-hydroxy-1-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64714272
(2S,4R)-4-hydroxy-1-(3-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55260359
(2S,4R)-1-(4-ethylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843711
4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61423278
1-(4-cyclopropylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61442844
(2R,4R)-4-hydroxy-1-(4-propylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78999372
1-(4,4-diethylpiperidine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63161889
4-hydroxy-1-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61187508
(2S,4R)-4-hydroxy-1-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 63844220
4-hydroxy-1-(piperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55032221

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 63842357) is (2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is CC(=O)N1CCCN(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ZQLXGBCUEKMLER-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21N3O5/c1-9(17)14-3-2-4-15(6-5-14)13(21)16-8-10(18)7-11(16)12(19)20/h10-11,18H,2-8H2,1H3,(H,19,20)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of -0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63842357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).