(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid

C16H23N3O3 — CID 167966338

IUPAC(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2CC[C@@H](C(=O)O)[C@H]2C(C)C)N=N1
InChIInChI=1S/C16H23N3O3/c1-4-5-8-16(17-18-16)9-6-13(20)19-10-7-12(15(21)22)14(19)11(2)3/h1,11-12,14H,5-10H2,2-3H3,(H,21,22)/t12-,14-/m1/s1
InChIKeySWWOBSWKUXXLFP-TZMCWYRMSA-N
MW305.38 g/mol
LogP2.30
Rot. Bonds7

About (2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid

(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 167966338) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID167966338
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2CC[C@@H](C(=O)O)[C@H]2C(C)C)N=N1
InChIInChI=1S/C16H23N3O3/c1-4-5-8-16(17-18-16)9-6-13(20)19-10-7-12(15(21)22)14(19)11(2)3/h1,11-12,14H,5-10H2,2-3H3,(H,21,22)/t12-,14-/m1/s1
InChIKeySWWOBSWKUXXLFP-TZMCWYRMSA-N
XLogP2.30
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
(2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 167800233
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one
CID 167776428
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one
CID 167822589
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 167890682
trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 136589159
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate
CID 166418218
1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid
CID 136574159

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid (CID 167966338) is (2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid is C#CCCC1(CCC(=O)N2CC[C@@H](C(=O)O)[C@H]2C(C)C)N=N1.
What is the InChIKey of (2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is SWWOBSWKUXXLFP-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-5-8-16(17-18-16)9-6-13(20)19-10-7-12(15(21)22)14(19)11(2)3/h1,11-12,14H,5-10H2,2-3H3,(H,21,22)/t12-,14-/m1/s1.
What are the key properties of (2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid?
(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167966338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).