tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate

C17H22N2O5S — CID 97171431

IUPACtert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CS(=O)(=O)c2nc3ccccc3o2)C1
InChIInChI=1S/C17H22N2O5S/c1-17(2,3)24-16(20)19-9-8-12(10-19)11-25(21,22)15-18-13-6-4-5-7-14(13)23-15/h4-7,12H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyOFKLGZQISWBACH-LBPRGKRZSA-N
MW366.44 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate (PubChem CID 97171431) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
PubChem CID97171431
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Nametert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CS(=O)(=O)c2nc3ccccc3o2)C1
InChIInChI=1S/C17H22N2O5S/c1-17(2,3)24-16(20)19-9-8-12(10-19)11-25(21,22)15-18-13-6-4-5-7-14(13)23-15/h4-7,12H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyOFKLGZQISWBACH-LBPRGKRZSA-N
XLogP2.86
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167632
tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
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tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629265
tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97176154
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
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tert-butyl (3R)-3-[[[3-(methylamino)quinoxalin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97167816
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate (CID 97171431) is tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CS(=O)(=O)c2nc3ccccc3o2)C1.
What is the InChIKey of tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is OFKLGZQISWBACH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-17(2,3)24-16(20)19-9-8-12(10-19)11-25(21,22)15-18-13-6-4-5-7-14(13)23-15/h4-7,12H,8-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 97171431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).