methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate

C16H23N3O2 — CID 164636830

IUPACmethyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC[C@H]2C2CCCCC2)nc1
InChIInChI=1S/C16H23N3O2/c1-21-15(20)13-10-17-16(18-11-13)19-9-5-8-14(19)12-6-3-2-4-7-12/h10-12,14H,2-9H2,1H3/t14-/m0/s1
InChIKeyVPLIOGNXCNIVQN-AWEZNQCLSA-N
MW289.38 g/mol
LogP2.81
Rot. Bonds3

About methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate

methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 164636830) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate
PubChem CID164636830
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namemethyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC[C@H]2C2CCCCC2)nc1
InChIInChI=1S/C16H23N3O2/c1-21-15(20)13-10-17-16(18-11-13)19-9-5-8-14(19)12-6-3-2-4-7-12/h10-12,14H,2-9H2,1H3/t14-/m0/s1
InChIKeyVPLIOGNXCNIVQN-AWEZNQCLSA-N
XLogP2.81
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate (CID 164636830) is methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCC[C@H]2C2CCCCC2)nc1.
What is the InChIKey of methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is VPLIOGNXCNIVQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-21-15(20)13-10-17-16(18-11-13)19-9-5-8-14(19)12-6-3-2-4-7-12/h10-12,14H,2-9H2,1H3/t14-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate?
methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 164636830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).