(3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid

C14H21NO3S2 — CID 120978307

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CC2CSCCS2)C[C@@H]1C1CC1
InChIInChI=1S/C14H21NO3S2/c16-13(5-10-8-19-3-4-20-10)15-6-11(9-1-2-9)12(7-15)14(17)18/h9-12H,1-8H2,(H,17,18)/t10?,11-,12+/m1/s1
InChIKeyUGYOBYMWJNZGGS-SAIIYOCFSA-N
MW315.46 g/mol
LogP1.79
Rot. Bonds4

About (3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978307) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120978307
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CC2CSCCS2)C[C@@H]1C1CC1
InChIInChI=1S/C14H21NO3S2/c16-13(5-10-8-19-3-4-20-10)15-6-11(9-1-2-9)12(7-15)14(17)18/h9-12H,1-8H2,(H,17,18)/t10?,11-,12+/m1/s1
InChIKeyUGYOBYMWJNZGGS-SAIIYOCFSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone
CID 102553581
(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564
2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone
CID 84590447
(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979773
(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 120979546
(3R,4R)-4-cyclopropyl-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979125
(3R,4R)-4-cyclopropyl-1-[5-(dimethylamino)-5-oxopentanoyl]pyrrolidine-3-carboxylic acid
CID 120980092
(3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120978126
1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534268
(3R,4R)-1-(adamantane-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980155
(3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
CID 120978490
(3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978735

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 120978307) is (3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)CC2CSCCS2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UGYOBYMWJNZGGS-SAIIYOCFSA-N. The full InChI is InChI=1S/C14H21NO3S2/c16-13(5-10-8-19-3-4-20-10)15-6-11(9-1-2-9)12(7-15)14(17)18/h9-12H,1-8H2,(H,17,18)/t10?,11-,12+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 315.46 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).