(2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid

C13H22N2O5 — CID 104891603

IUPAC(2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)N1CCCCCC1CO
InChIInChI=1S/C13H22N2O5/c16-8-9-4-2-1-3-5-14(9)13(20)15-7-10(17)6-11(15)12(18)19/h9-11,16-17H,1-8H2,(H,18,19)/t9?,10-,11-/m0/s1
InChIKeyOUZLZNXJGDLAOM-DVRYWGNFSA-N
MW286.33 g/mol
LogP-0.14
Rot. Bonds2

About (2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 104891603) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID104891603
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)N1CCCCCC1CO
InChIInChI=1S/C13H22N2O5/c16-8-9-4-2-1-3-5-14(9)13(20)15-7-10(17)6-11(15)12(18)19/h9-11,16-17H,1-8H2,(H,18,19)/t9?,10-,11-/m0/s1
InChIKeyOUZLZNXJGDLAOM-DVRYWGNFSA-N
XLogP-0.14
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2-ethylpiperidine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61196770
(2S,4R)-4-hydroxy-1-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 63841692
(2S)-4-hydroxy-1-(2-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61187524
1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 55149436
(2R,4R)-1-(2-cyclopentylpyrrolidine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000492
(2S,4R)-4-hydroxy-1-(2-methoxycarbonylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 115535190
4-hydroxy-1-(2-methylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61207457
3-[2-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61407362
(3S)-1-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 81125270
1-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 61407742
(2S,4R)-1-(cycloheptanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 55262089
4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
CID 82904633

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid (CID 104891603) is (2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)N1CCCCCC1CO.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OUZLZNXJGDLAOM-DVRYWGNFSA-N. The full InChI is InChI=1S/C13H22N2O5/c16-8-9-4-2-1-3-5-14(9)13(20)15-7-10(17)6-11(15)12(18)19/h9-11,16-17H,1-8H2,(H,18,19)/t9?,10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of -0.14, 2 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-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104891603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).