tert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate

C18H28N2O2 — CID 10828370

IUPACtert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate
SMILESCC[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-5-15-12-20(11-14-9-7-6-8-10-14)13-16(15)19-17(21)22-18(2,3)4/h6-10,15-16H,5,11-13H2,1-4H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyRSIAKLTZVVYARM-JKSUJKDBSA-N
MW304.43 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate (PubChem CID 10828370) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate
PubChem CID10828370
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate
SMILESCC[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-5-15-12-20(11-14-9-7-6-8-10-14)13-16(15)19-17(21)22-18(2,3)4/h6-10,15-16H,5,11-13H2,1-4H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyRSIAKLTZVVYARM-JKSUJKDBSA-N
XLogP3.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate (CID 10828370) is tert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate is CC[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate?
The InChIKey is RSIAKLTZVVYARM-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-15-12-20(11-14-9-7-6-8-10-14)13-16(15)19-17(21)22-18(2,3)4/h6-10,15-16H,5,11-13H2,1-4H3,(H,19,21)/t15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate has a molecular weight of 304.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 10828370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).