tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate

C12H20N2O3S — CID 66752760

IUPACtert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CS2=NC=CO2)C1
InChIInChI=1S/C12H20N2O3S/c1-12(2,3)17-11(15)14-6-4-10(8-14)9-18-13-5-7-16-18/h5,7,10H,4,6,8-9H2,1-3H3/t10-,18?/m0/s1
InChIKeyNYKRSGSPFJOYRE-APDXDRDNSA-N
MW272.37 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 66752760) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID66752760
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Nametert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CS2=NC=CO2)C1
InChIInChI=1S/C12H20N2O3S/c1-12(2,3)17-11(15)14-6-4-10(8-14)9-18-13-5-7-16-18/h5,7,10H,4,6,8-9H2,1-3H3/t10-,18?/m0/s1
InChIKeyNYKRSGSPFJOYRE-APDXDRDNSA-N
XLogP2.46
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
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CID 170629812
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 158384111
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
CID 35549272
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate (CID 66752760) is tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CS2=NC=CO2)C1.
What is the InChIKey of tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is NYKRSGSPFJOYRE-APDXDRDNSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-12(2,3)17-11(15)14-6-4-10(8-14)9-18-13-5-7-16-18/h5,7,10H,4,6,8-9H2,1-3H3/t10-,18?/m0/s1.
What are the key properties of tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66752760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).