tert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate

C16H25BrN2O2S — CID 103695711

IUPACtert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1NCc1ccc(Br)s1
InChIInChI=1S/C16H25BrN2O2S/c1-16(2,3)21-15(20)19-9-11-5-4-6-13(11)18-10-12-7-8-14(17)22-12/h7-8,11,13,18H,4-6,9-10H2,1-3H3,(H,19,20)
InChIKeyXXTLEXPZFOVNPQ-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate

tert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate (PubChem CID 103695711) has the molecular formula C16H25BrN2O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is tert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
PubChem CID103695711
Molecular FormulaC16H25BrN2O2S
Molecular Weight389.36 g/mol
Exact Mass388.08
IUPAC Nametert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1NCc1ccc(Br)s1
InChIInChI=1S/C16H25BrN2O2S/c1-16(2,3)21-15(20)19-9-11-5-4-6-13(11)18-10-12-7-8-14(17)22-12/h7-8,11,13,18H,4-6,9-10H2,1-3H3,(H,19,20)
InChIKeyXXTLEXPZFOVNPQ-UHFFFAOYSA-N
XLogP4.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate (CID 103695711) is tert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCC1NCc1ccc(Br)s1.
What is the InChIKey of tert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate?
The InChIKey is XXTLEXPZFOVNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2S/c1-16(2,3)21-15(20)19-9-11-5-4-6-13(11)18-10-12-7-8-14(17)22-12/h7-8,11,13,18H,4-6,9-10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate?
tert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate has a molecular weight of 389.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(5-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate is sourced from PubChem (CID 103695711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).