(2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H21N3O4 — CID 64714131

IUPAC(2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(C)C1CCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)C1
InChIInChI=1S/C12H21N3O4/c1-13(2)8-3-4-14(6-8)12(19)15-7-9(16)5-10(15)11(17)18/h8-10,16H,3-7H2,1-2H3,(H,17,18)/t8?,9-,10-/m0/s1
InChIKeyHAYKHWZYSOKNHJ-AGROOBSYSA-N
MW271.32 g/mol
LogP-0.74
Rot. Bonds2

About (2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64714131) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64714131
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(C)C1CCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)C1
InChIInChI=1S/C12H21N3O4/c1-13(2)8-3-4-14(6-8)12(19)15-7-9(16)5-10(15)11(17)18/h8-10,16H,3-7H2,1-2H3,(H,17,18)/t8?,9-,10-/m0/s1
InChIKeyHAYKHWZYSOKNHJ-AGROOBSYSA-N
XLogP-0.74
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2S,4S)-4-hydroxy-1-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64714272
(2S,4R)-4-hydroxy-1-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 103500463
(2S,4R)-4-hydroxy-1-(3-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55260359
(2R,4R)-1-(4-tert-butylpiperidine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000506
(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
(2S,4R)-1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 55260941
(2R,4R)-1-(4-carbamoylpiperidine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000013
(2S,4R)-1-(3,4-dimethylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843405
1-(4-cyclopropylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61442844

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 64714131) is (2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid is CN(C)C1CCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)C1.
What is the InChIKey of (2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is HAYKHWZYSOKNHJ-AGROOBSYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-13(2)8-3-4-14(6-8)12(19)15-7-9(16)5-10(15)11(17)18/h8-10,16H,3-7H2,1-2H3,(H,17,18)/t8?,9-,10-/m0/s1.
What are the key properties of (2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).