tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C11H14ClN3O3 — CID 129387406

IUPACtert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1Nc2ncnc(Cl)c2[C@@H]1O
InChIInChI=1S/C11H14ClN3O3/c1-11(2,3)18-10(17)6-7(16)5-8(12)13-4-14-9(5)15-6/h4,6-7,16H,1-3H3,(H,13,14,15)/t6-,7-/m0/s1
InChIKeyVCTRFMDEMOPUJN-BQBZGAKWSA-N
MW271.70 g/mol
LogP1.30
Rot. Bonds1

About tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 129387406) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID129387406
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Nametert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1Nc2ncnc(Cl)c2[C@@H]1O
InChIInChI=1S/C11H14ClN3O3/c1-11(2,3)18-10(17)6-7(16)5-8(12)13-4-14-9(5)15-6/h4,6-7,16H,1-3H3,(H,13,14,15)/t6-,7-/m0/s1
InChIKeyVCTRFMDEMOPUJN-BQBZGAKWSA-N
XLogP1.30
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate
CID 142790051
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CID 170931453
tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 11390235
tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118598888
tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate
CID 171408544
tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate
CID 87694706
tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 71306609
tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 57416864
tert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate
CID 11780034
tert-butyl 4-[[(6-chloro-5-methylpyrimidin-4-yl)-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 87308644
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate
CID 58318673
tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate
CID 87909351

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 129387406) is tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)[C@H]1Nc2ncnc(Cl)c2[C@@H]1O.
What is the InChIKey of tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VCTRFMDEMOPUJN-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-11(2,3)18-10(17)6-7(16)5-8(12)13-4-14-9(5)15-6/h4,6-7,16H,1-3H3,(H,13,14,15)/t6-,7-/m0/s1.
What are the key properties of tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 271.70 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,6S)-4-chloro-5-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 129387406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).