tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate

C17H24N2O3 — CID 170625506

IUPACtert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cccc3c2OCCN3)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-9-7-12(11-19)13-5-4-6-14-15(13)21-10-8-18-14/h4-6,12,18H,7-11H2,1-3H3/t12-/m0/s1
InChIKeyNQHBKCJPXYOMQW-LBPRGKRZSA-N
MW304.39 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate (PubChem CID 170625506) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate
PubChem CID170625506
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cccc3c2OCCN3)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-9-7-12(11-19)13-5-4-6-14-15(13)21-10-8-18-14/h4-6,12,18H,7-11H2,1-3H3/t12-/m0/s1
InChIKeyNQHBKCJPXYOMQW-LBPRGKRZSA-N
XLogP3.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 158730195
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tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
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tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one
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tert-butyl 3-phenylpiperidine-1-carboxylate
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tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
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tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
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CID 169498216

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate (CID 170625506) is tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2cccc3c2OCCN3)C1.
What is the InChIKey of tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate?
The InChIKey is NQHBKCJPXYOMQW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-9-7-12(11-19)13-5-4-6-14-15(13)21-10-8-18-14/h4-6,12,18H,7-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170625506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).