tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate

C18H22ClN3O3 — CID 86610480

IUPACtert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1ccc2ncnc(Cl)c2c1
InChIInChI=1S/C18H22ClN3O3/c1-18(2,3)25-17(23)22-8-4-5-12(22)10-24-13-6-7-15-14(9-13)16(19)21-11-20-15/h6-7,9,11-12H,4-5,8,10H2,1-3H3/t12-/m0/s1
InChIKeyDSAXBTIJYCIBHX-LBPRGKRZSA-N
MW363.85 g/mol
LogP4.06
Rot. Bonds3

About tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 86610480) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID86610480
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Nametert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1ccc2ncnc(Cl)c2c1
InChIInChI=1S/C18H22ClN3O3/c1-18(2,3)25-17(23)22-8-4-5-12(22)10-24-13-6-7-15-14(9-13)16(19)21-11-20-15/h6-7,9,11-12H,4-5,8,10H2,1-3H3/t12-/m0/s1
InChIKeyDSAXBTIJYCIBHX-LBPRGKRZSA-N
XLogP4.06
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 141113921
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tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 86622302
tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[(5-bromo-6-chloro-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 18458747
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97173580
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 54192486
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 86610480) is tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccc2ncnc(Cl)c2c1.
What is the InChIKey of tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is DSAXBTIJYCIBHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-18(2,3)25-17(23)22-8-4-5-12(22)10-24-13-6-7-15-14(9-13)16(19)21-11-20-15/h6-7,9,11-12H,4-5,8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 363.85 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86610480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).