tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate

C14H20ClN3O3 — CID 97171281

IUPACtert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COc2ncc(Cl)cn2)C1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(19)18-5-4-10(8-18)9-20-12-16-6-11(15)7-17-12/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyJMBSNLNUPXUXHK-JTQLQIEISA-N
MW313.79 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 97171281) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID97171281
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Nametert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COc2ncc(Cl)cn2)C1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(19)18-5-4-10(8-18)9-20-12-16-6-11(15)7-17-12/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyJMBSNLNUPXUXHK-JTQLQIEISA-N
XLogP2.77
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl (3S)-3-[3-(5-chloropyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97172021
tert-butyl (3R)-3-[(4-chloro-5-methylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97176747
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate
CID 97171383
tert-butyl 4-[(5-chloropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303122
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-[(5-amino-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 118278679
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 97171281) is tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](COc2ncc(Cl)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is JMBSNLNUPXUXHK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(19)18-5-4-10(8-18)9-20-12-16-6-11(15)7-17-12/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 313.79 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97171281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).