(2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid

C11H17N3O5 — CID 79005333

IUPAC(2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C1CN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CCCN1
InChIInChI=1S/C11H17N3O5/c15-7-4-8(10(17)18)14(5-7)11(19)13-3-1-2-12-9(16)6-13/h7-8,15H,1-6H2,(H,12,16)(H,17,18)/t7-,8-/m0/s1
InChIKeyZKEQMBWDULCIPZ-YUMQZZPRSA-N
MW271.27 g/mol
LogP-1.55
Rot. Bonds1

About (2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 79005333) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID79005333
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name(2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C1CN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CCCN1
InChIInChI=1S/C11H17N3O5/c15-7-4-8(10(17)18)14(5-7)11(19)13-3-1-2-12-9(16)6-13/h7-8,15H,1-6H2,(H,12,16)(H,17,18)/t7-,8-/m0/s1
InChIKeyZKEQMBWDULCIPZ-YUMQZZPRSA-N
XLogP-1.55
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

4-hydroxy-1-(piperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55032221
(2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842357
(2S,4R)-4-hydroxy-1-(3-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55260359
(2S,4S)-4-hydroxy-1-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64714272
(2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 106316043
(2R,4R)-4-hydroxy-1-(1-oxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 78999935
4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61423278
(2S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712535
(2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64713242
4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63625992
(2R,4R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999428
4-hydroxy-1-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61187508

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid (CID 79005333) is (2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid is O=C1CN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CCCN1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZKEQMBWDULCIPZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H17N3O5/c15-7-4-8(10(17)18)14(5-7)11(19)13-3-1-2-12-9(16)6-13/h7-8,15H,1-6H2,(H,12,16)(H,17,18)/t7-,8-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of -1.55, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79005333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).