(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate

C14H18NO4S- — CID 7145997

IUPAC(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@H](c2cccs2)C1
InChIInChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-7-9(10(8-15)12(16)17)11-5-4-6-20-11/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-/m1/s1
InChIKeyCSPYESYABXQNBZ-NXEZZACHSA-M
MW296.37 g/mol
LogP1.45
Rot. Bonds2

About (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate

(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate (PubChem CID 7145997) has the molecular formula C14H18NO4S- and a molecular weight of 296.37 g/mol. Its IUPAC name is (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate
PubChem CID7145997
Molecular FormulaC14H18NO4S-
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@H](c2cccs2)C1
InChIInChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-7-9(10(8-15)12(16)17)11-5-4-6-20-11/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-/m1/s1
InChIKeyCSPYESYABXQNBZ-NXEZZACHSA-M
XLogP1.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate with MolForge

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Related Compounds

(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 156593985
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate
CID 7135712
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 7145940
(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate
CID 156593992
tert-butyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]azetidine-1-carboxylate
CID 63302805
tert-butyl (1S,5R)-6-(thiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175855149
tert-butyl 3-(1-thiophen-2-ylpropylamino)azetidine-1-carboxylate
CID 63303145
(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 34180169
tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 121191531
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate
CID 7146175

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate (CID 7145997) is (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@H](c2cccs2)C1.
What is the InChIKey of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate?
The InChIKey is CSPYESYABXQNBZ-NXEZZACHSA-M. The full InChI is InChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-7-9(10(8-15)12(16)17)11-5-4-6-20-11/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate?
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 7145997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).