tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate

C18H30N2O2S — CID 107247756

IUPACtert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate
SMILESCC(CNC(c1cccs1)C1CCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O2S/c1-13(20-17(21)22-18(2,3)4)12-19-16(14-8-5-6-9-14)15-10-7-11-23-15/h7,10-11,13-14,16,19H,5-6,8-9,12H2,1-4H3,(H,20,21)
InChIKeyPHLXHQUCCNFYPK-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.48
Rot. Bonds6

About tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate

tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate (PubChem CID 107247756) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate
PubChem CID107247756
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Nametert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate
SMILESCC(CNC(c1cccs1)C1CCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O2S/c1-13(20-17(21)22-18(2,3)4)12-19-16(14-8-5-6-9-14)15-10-7-11-23-15/h7,10-11,13-14,16,19H,5-6,8-9,12H2,1-4H3,(H,20,21)
InChIKeyPHLXHQUCCNFYPK-UHFFFAOYSA-N
XLogP4.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[3-(1-thiophen-2-ylethylamino)cyclohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate (CID 107247756) is tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate is CC(CNC(c1cccs1)C1CCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate?
The InChIKey is PHLXHQUCCNFYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-13(20-17(21)22-18(2,3)4)12-19-16(14-8-5-6-9-14)15-10-7-11-23-15/h7,10-11,13-14,16,19H,5-6,8-9,12H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate?
tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate has a molecular weight of 338.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 107247756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).