tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate

C16H29BrN2O3 — CID 168503582

IUPACtert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCN1CC(CBr)CC1=O
InChIInChI=1S/C16H29BrN2O3/c1-16(2,3)22-15(21)18-8-6-4-5-7-9-19-12-13(11-17)10-14(19)20/h13H,4-12H2,1-3H3,(H,18,21)
InChIKeyXOFWUKAWAKEBLH-UHFFFAOYSA-N
MW377.32 g/mol
LogP3.31
Rot. Bonds8

About tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate

tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate (PubChem CID 168503582) has the molecular formula C16H29BrN2O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
PubChem CID168503582
Molecular FormulaC16H29BrN2O3
Molecular Weight377.32 g/mol
Exact Mass376.14
IUPAC Nametert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCN1CC(CBr)CC1=O
InChIInChI=1S/C16H29BrN2O3/c1-16(2,3)22-15(21)18-8-6-4-5-7-9-19-12-13(11-17)10-14(19)20/h13H,4-12H2,1-3H3,(H,18,21)
InChIKeyXOFWUKAWAKEBLH-UHFFFAOYSA-N
XLogP3.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(4-amino-2-oxopyrrolidin-1-yl)propyl]carbamate
CID 168699074
S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704654
(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168503185
tert-butyl N-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]carbamate
CID 168655854
tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate
CID 168506907
4-(bromomethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168504911
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate
CID 168506900
tert-butyl N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate
CID 162384003
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid
CID 168504951
methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]azanide
CID 54708081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate (CID 168503582) is tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCN1CC(CBr)CC1=O.
What is the InChIKey of tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate?
The InChIKey is XOFWUKAWAKEBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrN2O3/c1-16(2,3)22-15(21)18-8-6-4-5-7-9-19-12-13(11-17)10-14(19)20/h13H,4-12H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate?
tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate has a molecular weight of 377.32 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate is sourced from PubChem (CID 168503582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).