(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C17H21N5O4 — CID 146343831

IUPAC(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(c1c[nH]c2ncnc(N[C@@H]3CCCN(C(=O)O)C3)c12)C1CCOC1
InChIInChI=1S/C17H21N5O4/c23-14(10-3-5-26-8-10)12-6-18-15-13(12)16(20-9-19-15)21-11-2-1-4-22(7-11)17(24)25/h6,9-11H,1-5,7-8H2,(H,24,25)(H2,18,19,20,21)/t10?,11-/m1/s1
InChIKeyCOLXLGVTKQCMGG-RRKGBCIJSA-N
MW359.39 g/mol
LogP1.73
Rot. Bonds4

About (3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 146343831) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is (3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID146343831
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(c1c[nH]c2ncnc(N[C@@H]3CCCN(C(=O)O)C3)c12)C1CCOC1
InChIInChI=1S/C17H21N5O4/c23-14(10-3-5-26-8-10)12-6-18-15-13(12)16(20-9-19-15)21-11-2-1-4-22(7-11)17(24)25/h6,9-11H,1-5,7-8H2,(H,24,25)(H2,18,19,20,21)/t10?,11-/m1/s1
InChIKeyCOLXLGVTKQCMGG-RRKGBCIJSA-N
XLogP1.73
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 146343831) is (3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is O=C(c1c[nH]c2ncnc(N[C@@H]3CCCN(C(=O)O)C3)c12)C1CCOC1.
What is the InChIKey of (3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is COLXLGVTKQCMGG-RRKGBCIJSA-N. The full InChI is InChI=1S/C17H21N5O4/c23-14(10-3-5-26-8-10)12-6-18-15-13(12)16(20-9-19-15)21-11-2-1-4-22(7-11)17(24)25/h6,9-11H,1-5,7-8H2,(H,24,25)(H2,18,19,20,21)/t10?,11-/m1/s1.
What are the key properties of (3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 359.39 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 146343831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).