(2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C11H15N5O4S — CID 61151820

IUPAC(2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C11H15N5O4S/c17-7-3-8(10(19)20)15(4-7)9(18)5-21-11-12-13-14-16(11)6-1-2-6/h6-8,17H,1-5H2,(H,19,20)/t7?,8-/m0/s1
InChIKeyQJAGBABJHZFJFI-MQWKRIRWSA-N
MW313.34 g/mol
LogP-0.85
Rot. Bonds5

About (2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 61151820) has the molecular formula C11H15N5O4S and a molecular weight of 313.34 g/mol. Its IUPAC name is (2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID61151820
Molecular FormulaC11H15N5O4S
Molecular Weight313.34 g/mol
Exact Mass313.08
IUPAC Name(2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C11H15N5O4S/c17-7-3-8(10(19)20)15(4-7)9(18)5-21-11-12-13-14-16(11)6-1-2-6/h6-8,17H,1-5H2,(H,19,20)/t7?,8-/m0/s1
InChIKeyQJAGBABJHZFJFI-MQWKRIRWSA-N
XLogP-0.85
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-Hydroxy-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 24704820
(2S,4R)-4-hydroxy-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 28204747
(2S,4S)-4-hydroxy-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 28204749
(2R,4R)-4-hydroxy-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 28204751
1-[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43171359
1-[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43355615
1-[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356894
4-Hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 43357007
Methyl 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43422847
(2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 61137110
(2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151670
(2S)-4-hydroxy-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61153087

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 61151820) is (2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1C(=O)CSc1nnnn1C1CC1.
What is the InChIKey of (2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is QJAGBABJHZFJFI-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H15N5O4S/c17-7-3-8(10(19)20)15(4-7)9(18)5-21-11-12-13-14-16(11)6-1-2-6/h6-8,17H,1-5H2,(H,19,20)/t7?,8-/m0/s1.
What are the key properties of (2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of -0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61151820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).