(2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid

C13H22N2O4 — CID 64713242

IUPAC(2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CC1
InChIInChI=1S/C13H22N2O4/c1-9-3-2-5-14(6-4-9)13(19)15-8-10(16)7-11(15)12(17)18/h9-11,16H,2-8H2,1H3,(H,17,18)/t9?,10-,11-/m0/s1
InChIKeyJUJQTSBHDNTBPR-DVRYWGNFSA-N
MW270.33 g/mol
LogP0.75
Rot. Bonds1

About (2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 64713242) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID64713242
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CC1
InChIInChI=1S/C13H22N2O4/c1-9-3-2-5-14(6-4-9)13(19)15-8-10(16)7-11(15)12(17)18/h9-11,16H,2-8H2,1H3,(H,17,18)/t9?,10-,11-/m0/s1
InChIKeyJUJQTSBHDNTBPR-DVRYWGNFSA-N
XLogP0.75
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63625992
(2S,4R)-4-hydroxy-1-(3-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55260359
4-methyl-1-(4-methylazepane-1-carbonyl)piperidine-2-carboxylic acid
CID 114425581
(2S,4S)-4-hydroxy-1-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64714272
(2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842357
1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63627584
(2S,4R)-4-hydroxy-1-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 103500463
(2R,4R)-1-[4-(dimethylamino)piperidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999818
(2S,4R)-1-[4-(dimethylamino)piperidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844233
(2R,4R)-1-(4-tert-butylpiperidine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000506
4-hydroxy-1-(2-methylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61207457
1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114425171

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid (CID 64713242) is (2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid is CC1CCCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JUJQTSBHDNTBPR-DVRYWGNFSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9-3-2-5-14(6-4-9)13(19)15-8-10(16)7-11(15)12(17)18/h9-11,16H,2-8H2,1H3,(H,17,18)/t9?,10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64713242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).