(3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid

C12H18N6O5 — CID 126666326

IUPAC(3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)Cc1nnn(CC(=O)N[C@H]2CCN(C(=O)O)C2)n1
InChIInChI=1S/C12H18N6O5/c1-2-23-11(20)5-9-14-16-18(15-9)7-10(19)13-8-3-4-17(6-8)12(21)22/h8H,2-7H2,1H3,(H,13,19)(H,21,22)/t8-/m0/s1
InChIKeyWULGXPNQKXNOQM-QMMMGPOBSA-N
MW326.31 g/mol
LogP-1.35
Rot. Bonds6

About (3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid

(3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 126666326) has the molecular formula C12H18N6O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID126666326
Molecular FormulaC12H18N6O5
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name(3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)Cc1nnn(CC(=O)N[C@H]2CCN(C(=O)O)C2)n1
InChIInChI=1S/C12H18N6O5/c1-2-23-11(20)5-9-14-16-18(15-9)7-10(19)13-8-3-4-17(6-8)12(21)22/h8H,2-7H2,1H3,(H,13,19)(H,21,22)/t8-/m0/s1
InChIKeyWULGXPNQKXNOQM-QMMMGPOBSA-N
XLogP-1.35
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid (CID 126666326) is (3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid is CCOC(=O)Cc1nnn(CC(=O)N[C@H]2CCN(C(=O)O)C2)n1.
What is the InChIKey of (3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is WULGXPNQKXNOQM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N6O5/c1-2-23-11(20)5-9-14-16-18(15-9)7-10(19)13-8-3-4-17(6-8)12(21)22/h8H,2-7H2,1H3,(H,13,19)(H,21,22)/t8-/m0/s1.
What are the key properties of (3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 326.31 g/mol, XLogP of -1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[5-(2-ethoxy-2-oxoethyl)tetrazol-2-yl]acetyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126666326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).