methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate

C15H22ClN3O2 — CID 145401984

IUPACmethyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate
SMILESCOC(=O)C[C@@H](Nc1nc(Cl)nc2c1CCC2)C(C)(C)C
InChIInChI=1S/C15H22ClN3O2/c1-15(2,3)11(8-12(20)21-4)18-13-9-6-5-7-10(9)17-14(16)19-13/h11H,5-8H2,1-4H3,(H,17,18,19)/t11-/m1/s1
InChIKeyYHCKEEVCENWSRL-LLVKDONJSA-N
MW311.81 g/mol
LogP3.01
Rot. Bonds4

About methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate

methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate (PubChem CID 145401984) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate
PubChem CID145401984
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Namemethyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate
SMILESCOC(=O)C[C@@H](Nc1nc(Cl)nc2c1CCC2)C(C)(C)C
InChIInChI=1S/C15H22ClN3O2/c1-15(2,3)11(8-12(20)21-4)18-13-9-6-5-7-10(9)17-14(16)19-13/h11H,5-8H2,1-4H3,(H,17,18,19)/t11-/m1/s1
InChIKeyYHCKEEVCENWSRL-LLVKDONJSA-N
XLogP3.01
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate?
The IUPAC name of methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate (CID 145401984) is methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate.
What is the SMILES notation for methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate?
The canonical SMILES for methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate is COC(=O)C[C@@H](Nc1nc(Cl)nc2c1CCC2)C(C)(C)C.
What is the InChIKey of methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate?
The InChIKey is YHCKEEVCENWSRL-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-15(2,3)11(8-12(20)21-4)18-13-9-6-5-7-10(9)17-14(16)19-13/h11H,5-8H2,1-4H3,(H,17,18,19)/t11-/m1/s1.
What are the key properties of methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate?
methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate has a molecular weight of 311.81 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate is sourced from PubChem (CID 145401984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).