tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate

C14H22N2O2S — CID 139674638

IUPACtert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(Cc2ccsc2)C1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)15-12-4-6-16(9-12)8-11-5-7-19-10-11/h5,7,10,12H,4,6,8-9H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyBCWNRUMPHCICBP-LBPRGKRZSA-N
MW282.41 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate (PubChem CID 139674638) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate
PubChem CID139674638
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Nametert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(Cc2ccsc2)C1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)15-12-4-6-16(9-12)8-11-5-7-19-10-11/h5,7,10,12H,4,6,8-9H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyBCWNRUMPHCICBP-LBPRGKRZSA-N
XLogP2.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate (CID 139674638) is tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(Cc2ccsc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is BCWNRUMPHCICBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)15-12-4-6-16(9-12)8-11-5-7-19-10-11/h5,7,10,12H,4,6,8-9H2,1-3H3,(H,15,17)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 282.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 139674638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).